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ASINEX-ZINC02749995

MMsINC code: MMs00277460

Type: Ionized
Formula: C₂₇H₃₀N₃O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.681 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: 0.115917	Sterimol/B1: 2.33354	Sterimol/B2: 5.40014	Sterimol/B3: 7.18633
Sterimol/B4: 8.06095	Sterimol/L: 17.7306

Surface and Volume Properties
Accessible surface: 755.733	Positive charged surface: 519.691	Negative charged surface: 225.421	Volume: 439.625
Hydrophobic surface: 670.89	Hydrophilic surface: 84.843

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:

MMs00277459
ASINEX-ZINC02749995