MMsINC Database Search


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MMsINC code: MMs02613543

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1ncccc1)N(Cc1ccccc1)C)-c1ncccc1

InChI:

InChI=1/C22H19N5/c1-27(16-17-9-3-2-4-10-17)21-15-20(18-11-5-7-13-23-18)25-22(26-21)19-12-6-8-14-24-19/h2-15H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9701 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.79647	SlogP: 4.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0889114	Sterimol/B1: 2.25065	Sterimol/B2: 2.65233	Sterimol/B3: 5.31777
Sterimol/B4: 11.1037	Sterimol/L: 15.5749

Surface and Volume Properties
Accessible surface: 618.699	Positive charged surface: 407.238	Negative charged surface: 211.461	Volume: 352.125
Hydrophobic surface: 558.732	Hydrophilic surface: 59.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.