MMsINC Database Search


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MMsINC code: MMs01205152

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O=C(N1CCCCC1)c1c(n(nc1C)-c1ccccc1C)CC

InChI:

InChI=1/C19H25N3O/c1-4-16-18(19(23)21-12-8-5-9-13-21)15(3)20-22(16)17-11-7-6-10-14(17)2/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8664 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -3.3221	SlogP: 3.67761	Reactive groups: 0

Topological Properties
Globularity: 0.148629	Sterimol/B1: 2.21009	Sterimol/B2: 2.52282	Sterimol/B3: 6.486
Sterimol/B4: 6.83844	Sterimol/L: 15.4682

Surface and Volume Properties
Accessible surface: 562.808	Positive charged surface: 377.184	Negative charged surface: 185.624	Volume: 325.625
Hydrophobic surface: 510.345	Hydrophilic surface: 52.463

Pharmacophoric Properties
Hydrogen bond donors: 0	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.