MMsINC Database Search


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MMsINC code: MMs03025424

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

o1c(C)c(nc1N(CC)CC)-c1ccccc1

InChI:

InChI=1/C14H18N2O/c1-4-16(5-2)14-15-13(11(3)17-14)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5258 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -4.09155	SlogP: 3.49622	Reactive groups: 0

Topological Properties
Globularity: 0.0869196	Sterimol/B1: 2.09056	Sterimol/B2: 3.84574	Sterimol/B3: 4.53766
Sterimol/B4: 6.10107	Sterimol/L: 13.8408

Surface and Volume Properties
Accessible surface: 483.748	Positive charged surface: 323.042	Negative charged surface: 160.706	Volume: 244.125
Hydrophobic surface: 413.798	Hydrophilic surface: 69.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.