MMsINC Database Search


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MMsINC code: MMs00197799

Type: Tautomer
Formula: C₂₃H₂₁N₅

SMILES:

n1c2c(n(Cc3ccccc3)c1CNc1cc3ncn(c3cc1)C)cccc2

InChI:

InChI=1/C23H21N5/c1-27-16-25-20-13-18(11-12-21(20)27)24-14-23-26-19-9-5-6-10-22(19)28(23)15-17-7-3-2-4-8-17/h2-13,16,24H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0833 kcal/mol

Physical Properties
Molecular Weight: 367.456 g/mol	logS: -5.17638	SlogP: 5.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0704426	Sterimol/B1: 3.29598	Sterimol/B2: 4.1881	Sterimol/B3: 4.20165
Sterimol/B4: 7.02125	Sterimol/L: 18.1072

Surface and Volume Properties
Accessible surface: 627.909	Positive charged surface: 400.938	Negative charged surface: 226.971	Volume: 367.75
Hydrophobic surface: 548.841	Hydrophilic surface: 79.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Parent related molecule:

MMs00197798
ASINEX-ZINC00862242