MMsINC Database Search


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MMsINC code: MMs03773498

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(C)c1ccccc1-c1c(-c2cc(ccc2)C)c(C#N)c(nc1C)N

InChI:

InChI=1/C21H19N3O/c1-13-7-6-8-15(11-13)20-17(12-22)21(23)24-14(2)19(20)16-9-4-5-10-18(16)25-3/h4-11H,1-3H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4829 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -6.20026	SlogP: 4.49492	Reactive groups: 0

Topological Properties
Globularity: 0.394219	Sterimol/B1: 4.161	Sterimol/B2: 5.69623	Sterimol/B3: 5.81572
Sterimol/B4: 6.98366	Sterimol/L: 12.7994

Surface and Volume Properties
Accessible surface: 573.646	Positive charged surface: 380.713	Negative charged surface: 192.09	Volume: 331.625
Hydrophobic surface: 436.945	Hydrophilic surface: 136.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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.