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ASINEX-ZINC02749821

MMsINC code: MMs00277447

Type: Ionized
Formula: C₂₇H₃₀N₃O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C27H29N3O2/c1-3-30-25-10-5-4-9-23(25)24-17-20(11-12-26(24)30)19-28-13-15-29(16-14-28)27(31)21-7-6-8-22(18-21)32-2/h4-12,17-18H,3,13-16,19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.42 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.556 g/mol	logS: -5.62344	SlogP: 3.8967	Reactive groups: 0

Topological Properties
Globularity: 0.129355	Sterimol/B1: 2.32959	Sterimol/B2: 4.8964	Sterimol/B3: 7.16257
Sterimol/B4: 8.15946	Sterimol/L: 17.2618

Surface and Volume Properties
Accessible surface: 754.423	Positive charged surface: 518.179	Negative charged surface: 224.582	Volume: 441.25
Hydrophobic surface: 671.294	Hydrophilic surface: 83.129

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00277446
ASINEX-ZINC02749821