MMsINC Database Search


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MMsINC code: MMs02165339

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O=C1CC2C(N(C(C)c3ccccc3)C(=O)CC2)CC1

InChI:

InChI=1/C17H21NO2/c1-12(13-5-3-2-4-6-13)18-16-9-8-15(19)11-14(16)7-10-17(18)20/h2-6,12,14,16H,7-11H2,1H3/t12-,14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6128 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -2.50689	SlogP: 3.2033	Reactive groups: 0

Topological Properties
Globularity: 0.259575	Sterimol/B1: 2.15291	Sterimol/B2: 3.61192	Sterimol/B3: 5.99319
Sterimol/B4: 6.29816	Sterimol/L: 12.9509

Surface and Volume Properties
Accessible surface: 477.435	Positive charged surface: 302.038	Negative charged surface: 175.397	Volume: 269.5
Hydrophobic surface: 394.839	Hydrophilic surface: 82.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.