MMsINC Database Search


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MMsINC code: MMs02166696

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(Nc1nn(c2c1cccc2)C)CC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H25N3O/c1-23-17-5-3-2-4-16(17)19(22-23)21-18(24)12-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15H,6-12H2,1H3,(H,21,22,24)/t13-,14+,15-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0267 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -6.61495	SlogP: 4.4775	Reactive groups: 0

Topological Properties
Globularity: 0.0582152	Sterimol/B1: 2.0493	Sterimol/B2: 3.62434	Sterimol/B3: 3.62485
Sterimol/B4: 7.36242	Sterimol/L: 16.502

Surface and Volume Properties
Accessible surface: 571.569	Positive charged surface: 424.893	Negative charged surface: 140.836	Volume: 321.5
Hydrophobic surface: 522.745	Hydrophilic surface: 48.824

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.