MMsINC Database Search


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MMsINC code: MMs02178057

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OC(CCc1cc2NC(CCc2cc1)C)C

InChI:

InChI=1/C14H21NO/c1-10-3-7-13-8-6-12(5-4-11(2)16)9-14(13)15-10/h6,8-11,15-16H,3-5,7H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5573 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.25566	SlogP: 2.74654	Reactive groups: 0

Topological Properties
Globularity: 0.0565767	Sterimol/B1: 2.44904	Sterimol/B2: 3.0504	Sterimol/B3: 3.30155
Sterimol/B4: 6.70788	Sterimol/L: 14.9518

Surface and Volume Properties
Accessible surface: 477.298	Positive charged surface: 345.813	Negative charged surface: 131.485	Volume: 240.625
Hydrophobic surface: 374.112	Hydrophilic surface: 103.186

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.