MMsINC Database Search


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MMsINC code: MMs03431845

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1ccn(c1)Cc1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H19N3/c1-17-19(15-23-13-12-22-16-23)14-21(18-8-4-2-5-9-18)24(17)20-10-6-3-7-11-20/h2-14,16H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9358 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -4.52067	SlogP: 4.96392	Reactive groups: 0

Topological Properties
Globularity: 0.126849	Sterimol/B1: 2.53501	Sterimol/B2: 3.19649	Sterimol/B3: 4.94095
Sterimol/B4: 8.403	Sterimol/L: 13.4976

Surface and Volume Properties
Accessible surface: 563.851	Positive charged surface: 353.529	Negative charged surface: 210.321	Volume: 322.125
Hydrophobic surface: 511.022	Hydrophilic surface: 52.829

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