MMsINC Database Search


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MMsINC code: MMs01190096

Type: Neutral
Formula: C₂₃H₂₈N₆O

SMILES:

O=C(N(Cc1c(n(nc1C)C)C)Cc1n(c2c(c1)cccc2)C)c1nn(C)c(c1)C

InChI:

InChI=1/C23H28N6O/c1-15-11-21(25-27(15)5)23(30)29(14-20-16(2)24-28(6)17(20)3)13-19-12-18-9-7-8-10-22(18)26(19)4/h7-12H,13-14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.809 kcal/mol

Physical Properties
Molecular Weight: 404.518 g/mol	logS: -3.05084	SlogP: 5.02356	Reactive groups: 0

Topological Properties
Globularity: 0.147545	Sterimol/B1: 2.27803	Sterimol/B2: 4.32675	Sterimol/B3: 4.59263
Sterimol/B4: 10.8503	Sterimol/L: 15.3359

Surface and Volume Properties
Accessible surface: 667.051	Positive charged surface: 464.179	Negative charged surface: 197.317	Volume: 409.125
Hydrophobic surface: 598.112	Hydrophilic surface: 68.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.