MMsINC Database Search


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MMsINC code: MMs00318723

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(NCc1ccccc1)c1ccc(nc1)N1CC(CCC1)C

InChI:

InChI=1/C19H23N3O/c1-15-6-5-11-22(14-15)18-10-9-17(13-20-18)19(23)21-12-16-7-3-2-4-8-16/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4933 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.23536	SlogP: 3.5143	Reactive groups: 0

Topological Properties
Globularity: 0.0431257	Sterimol/B1: 1.969	Sterimol/B2: 3.15711	Sterimol/B3: 4.27584
Sterimol/B4: 8.02034	Sterimol/L: 17.1548

Surface and Volume Properties
Accessible surface: 592.759	Positive charged surface: 414.697	Negative charged surface: 178.062	Volume: 318
Hydrophobic surface: 505.005	Hydrophilic surface: 87.754

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.