MMsINC Database Search


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MMsINC code: MMs00897143

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1c2c(nc(c1-c1ccc(cc1)C)-c1ccc(cc1)C)cncc2

InChI:

InChI=1/C21H17N3/c1-14-3-7-16(8-4-14)20-21(17-9-5-15(2)6-10-17)24-19-13-22-12-11-18(19)23-20/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.504 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -5.16414	SlogP: 4.97564	Reactive groups: 0

Topological Properties
Globularity: 0.0404132	Sterimol/B1: 2.15616	Sterimol/B2: 2.62111	Sterimol/B3: 3.20613
Sterimol/B4: 9.57672	Sterimol/L: 14.5825

Surface and Volume Properties
Accessible surface: 561.208	Positive charged surface: 363.738	Negative charged surface: 192.976	Volume: 313.125
Hydrophobic surface: 505.348	Hydrophilic surface: 55.86

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.