MMsINC Database Search


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MMsINC code: MMs00542255

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O=C1N(CCCCC)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C17H17NO2/c1-2-3-4-11-18-16(19)13-9-5-7-12-8-6-10-14(15(12)13)17(18)20/h5-10H,2-4,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3574 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -5.37203	SlogP: 3.626	Reactive groups: 0

Topological Properties
Globularity: 0.0438838	Sterimol/B1: 2.47339	Sterimol/B2: 3.80322	Sterimol/B3: 4.83868
Sterimol/B4: 4.83985	Sterimol/L: 15.4866

Surface and Volume Properties
Accessible surface: 499.675	Positive charged surface: 307.205	Negative charged surface: 182.113	Volume: 264.5
Hydrophobic surface: 417.792	Hydrophilic surface: 81.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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.