MMsINC Database Search


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MMsINC code: MMs01262705

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(Cc2ccc(cc2)C)C(Nc2c1cccc2)c1ncccc1

InChI:

InChI=1/C21H19N3O/c1-15-9-11-16(12-10-15)14-24-20(19-8-4-5-13-22-19)23-18-7-3-2-6-17(18)21(24)25/h2-13,20,23H,14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2747 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.15555	SlogP: 4.51862	Reactive groups: 0

Topological Properties
Globularity: 0.157158	Sterimol/B1: 3.09051	Sterimol/B2: 4.89875	Sterimol/B3: 5.36539
Sterimol/B4: 5.66794	Sterimol/L: 14.9025

Surface and Volume Properties
Accessible surface: 579.822	Positive charged surface: 360.343	Negative charged surface: 219.479	Volume: 327.625
Hydrophobic surface: 532.593	Hydrophilic surface: 47.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.