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PUBCHEM-ZINC01848281

MMsINC code: MMs02824809

Type: Ionized
Formula: C₂₇H₃₀N₃O₂+

SMILES:

OC1(CC[NH+](CC1)CCN1c2c(cccc2)C(=O)NC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H29N3O2/c31-26-23-13-7-8-14-24(23)30(25(28-26)21-9-3-1-4-10-21)20-19-29-17-15-27(32,16-18-29)22-11-5-2-6-12-22/h1-14,25,32H,15-20H2,(H,28,31)/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.556 g/mol	logS: -5.24713	SlogP: 2.9087	Reactive groups: 0

Topological Properties
Globularity: 0.140716	Sterimol/B1: 2.24054	Sterimol/B2: 3.10128	Sterimol/B3: 5.22537
Sterimol/B4: 7.58082	Sterimol/L: 17.3586

Surface and Volume Properties
Accessible surface: 650.521	Positive charged surface: 433.07	Negative charged surface: 217.45	Volume: 434.5
Hydrophobic surface: 532.142	Hydrophilic surface: 118.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02824808
PUBCHEM-ZINC01848281