MMsINC Database Search


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MMsINC code: MMs00318682

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(NCc1ccccc1)c1cccnc1N1CC(CCC1)C

InChI:

InChI=1/C19H23N3O/c1-15-7-6-12-22(14-15)18-17(10-5-11-20-18)19(23)21-13-16-8-3-2-4-9-16/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.172 kcal/mol

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

Topological Properties
Globularity: 0.102003	Sterimol/B1: 2.45757	Sterimol/B2: 2.45791	Sterimol/B3: 6.02953
Sterimol/B4: 7.65662	Sterimol/L: 16.5801

Surface and Volume Properties
Accessible surface: 588.173	Positive charged surface: 419.533	Negative charged surface: 168.639	Volume: 317.875
Hydrophobic surface: 525.788	Hydrophilic surface: 62.385

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.