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PUBCHEM-ZINC00700044

MMsINC code: MMs02730650

Type: Ionized
Formula: C₂₇H₃₁FN₅O₂+

SMILES:

Fc1ccc(cc1)CN(C(=O)c1nccnc1)CCC(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C27H30FN5O2/c28-23-8-6-22(7-9-23)20-33(27(35)25-18-29-13-14-30-25)17-12-26(34)31-24-10-15-32(16-11-24)19-21-4-2-1-3-5-21/h1-9,13-14,18,24H,10-12,15-17,19-20H2,(H,31,34)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.636 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 476.576 g/mol	logS: -3.37281	SlogP: 2.5447	Reactive groups: 0

Topological Properties
Globularity: 0.0515066	Sterimol/B1: 3.6111	Sterimol/B2: 4.21864	Sterimol/B3: 4.77559
Sterimol/B4: 7.01199	Sterimol/L: 20.8288

Surface and Volume Properties
Accessible surface: 795.575	Positive charged surface: 545.336	Negative charged surface: 250.239	Volume: 469.375
Hydrophobic surface: 677.153	Hydrophilic surface: 118.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02730649
PUBCHEM-ZINC00700044