MMsINC Database Search


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MMsINC code: MMs00318684

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NCCc1ccccc1)c1cccnc1N1CC(CCC1)C

InChI:

InChI=1/C20H25N3O/c1-16-7-6-14-23(15-16)19-18(10-5-12-21-19)20(24)22-13-11-17-8-3-2-4-9-17/h2-5,8-10,12,16H,6-7,11,13-15H2,1H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.219 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -3.29683	SlogP: 3.29037	Reactive groups: 0

Topological Properties
Globularity: 0.0909303	Sterimol/B1: 2.46299	Sterimol/B2: 2.56173	Sterimol/B3: 6.01975
Sterimol/B4: 9.07776	Sterimol/L: 16.3628

Surface and Volume Properties
Accessible surface: 616.938	Positive charged surface: 442.475	Negative charged surface: 174.463	Volume: 335.125
Hydrophobic surface: 557.782	Hydrophilic surface: 59.156

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.