MMsINC Database Search


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MMsINC code: MMs02677340

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NC1CC(CCC1)C)Nc1ccccc1

InChI:

InChI=1/C14H20N2O/c1-11-6-5-9-13(10-11)16-14(17)15-12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H2,15,16,17)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1024 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -3.41455	SlogP: 3.3868	Reactive groups: 0

Topological Properties
Globularity: 0.0970756	Sterimol/B1: 2.53116	Sterimol/B2: 3.37788	Sterimol/B3: 4.17371
Sterimol/B4: 5.73942	Sterimol/L: 15.1326

Surface and Volume Properties
Accessible surface: 479.796	Positive charged surface: 328.614	Negative charged surface: 151.182	Volume: 243.75
Hydrophobic surface: 412.831	Hydrophilic surface: 66.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.