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ASINEX-ZINC02734726

MMsINC code: MMs00277026

Type: Ionized
Formula: C₂₇H₃₃N₃O+2

SMILES:

O(C)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C27H31N3O/c1-3-30-26-7-5-4-6-24(26)25-18-22(10-13-27(25)30)20-29-16-14-28(15-17-29)19-21-8-11-23(31-2)12-9-21/h4-13,18H,3,14-17,19-20H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.658 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.581 g/mol	logS: -5.43036	SlogP: 3.1058	Reactive groups: 0

Topological Properties
Globularity: 0.0987966	Sterimol/B1: 2.27898	Sterimol/B2: 5.635	Sterimol/B3: 6.62498
Sterimol/B4: 7.57417	Sterimol/L: 18.527

Surface and Volume Properties
Accessible surface: 759.733	Positive charged surface: 544.961	Negative charged surface: 202.932	Volume: 443.75
Hydrophobic surface: 688.872	Hydrophilic surface: 70.861

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

MMs00277025
ASINEX-ZINC02734726