MMsINC Database Search


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MMsINC code: MMs00724061

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CCNC(=O)c1c2c3c(CCc3ccc2)cc1)CC

InChI:

InChI=1/C17H19NO2/c1-2-20-11-10-18-17(19)15-9-8-13-7-6-12-4-3-5-14(15)16(12)13/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4595 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.72454	SlogP: 2.70464	Reactive groups: 0

Topological Properties
Globularity: 0.0376451	Sterimol/B1: 2.42028	Sterimol/B2: 2.89679	Sterimol/B3: 4.41422
Sterimol/B4: 6.49887	Sterimol/L: 15.5982

Surface and Volume Properties
Accessible surface: 535.235	Positive charged surface: 368.041	Negative charged surface: 156.644	Volume: 273.25
Hydrophobic surface: 474.931	Hydrophilic surface: 60.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.