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ENAMINE-ZINC06553440

MMsINC code: MMs01673071

Type: Ionized
Formula: C₂₇H₃₂N₃O₂+

SMILES:

O=C(Nc1ccc(cc1)C(=O)NCC[NH+](CC)CC)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C27H31N3O2/c1-3-30(4-2)19-18-28-26(31)22-14-16-24(17-15-22)29-27(32)25-13-9-8-12-23(25)20-21-10-6-5-7-11-21/h5-17H,3-4,18-20H2,1-2H3,(H,28,31)(H,29,32)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9134 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.572 g/mol	logS: -6.1453	SlogP: 3.18417	Reactive groups: 0

Topological Properties
Globularity: 0.0361441	Sterimol/B1: 2.71309	Sterimol/B2: 2.84818	Sterimol/B3: 5.57469
Sterimol/B4: 8.35339	Sterimol/L: 22.7252

Surface and Volume Properties
Accessible surface: 803.639	Positive charged surface: 520.942	Negative charged surface: 282.697	Volume: 454.875
Hydrophobic surface: 671.982	Hydrophilic surface: 131.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

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Parent related molecule:

MMs01673070
ENAMINE-ZINC06553440