MMsINC Database Search


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MMsINC code: MMs02678827

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(c1NCc1ccccc1)C(=CC=C2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.663 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.83073	SlogP: 5.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0677578	Sterimol/B1: 2.49671	Sterimol/B2: 3.63201	Sterimol/B3: 4.53272
Sterimol/B4: 8.51564	Sterimol/L: 13.9286

Surface and Volume Properties
Accessible surface: 572.801	Positive charged surface: 325.854	Negative charged surface: 246.947	Volume: 331
Hydrophobic surface: 496.607	Hydrophilic surface: 76.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.