MMsINC Database Search


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MMsINC code: MMs01210424

Type: Neutral
Formula: C₁₅H₂₆N₂O

SMILES:

O=C(NC(CC)C)c1n(CC)c(C)c(CC)c1C

InChI:

InChI=1/C15H26N2O/c1-7-10(4)16-15(18)14-11(5)13(8-2)12(6)17(14)9-3/h10H,7-9H2,1-6H3,(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0556 kcal/mol

Physical Properties
Molecular Weight: 250.386 g/mol	logS: -2.35411	SlogP: 3.48191	Reactive groups: 0

Topological Properties
Globularity: 0.137722	Sterimol/B1: 2.31552	Sterimol/B2: 2.99099	Sterimol/B3: 5.17152
Sterimol/B4: 7.1961	Sterimol/L: 13.2629

Surface and Volume Properties
Accessible surface: 524.757	Positive charged surface: 363.766	Negative charged surface: 160.991	Volume: 285.125
Hydrophobic surface: 403.602	Hydrophilic surface: 121.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.