MMsINC Database Search


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MMsINC code: MMs03102502

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1ccc(nc1)N1CCCCC1

InChI:

InChI=1/C19H23N3O/c23-19(20-12-11-16-7-3-1-4-8-16)17-9-10-18(21-15-17)22-13-5-2-6-14-22/h1,3-4,7-10,15H,2,5-6,11-14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8092 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.09506	SlogP: 3.04437	Reactive groups: 0

Topological Properties
Globularity: 0.0322959	Sterimol/B1: 3.59618	Sterimol/B2: 3.67329	Sterimol/B3: 4.0799
Sterimol/B4: 4.62859	Sterimol/L: 20.3475

Surface and Volume Properties
Accessible surface: 604.817	Positive charged surface: 426.116	Negative charged surface: 178.7	Volume: 321.375
Hydrophobic surface: 539.45	Hydrophilic surface: 65.367

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.