MMsINC Database Search


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MMsINC code: MMs00412698

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)CCCC

InChI:

InChI=1/C18H17NO2/c1-2-3-6-13-9-11-14(12-10-13)19-17(20)15-7-4-5-8-16(15)18(19)21/h4-5,7-12H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3951 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.77817	SlogP: 3.82977	Reactive groups: 0

Topological Properties
Globularity: 0.0331042	Sterimol/B1: 2.04938	Sterimol/B2: 3.99407	Sterimol/B3: 4.00133
Sterimol/B4: 4.51367	Sterimol/L: 18.069

Surface and Volume Properties
Accessible surface: 535.138	Positive charged surface: 314.505	Negative charged surface: 220.633	Volume: 278.5
Hydrophobic surface: 442.66	Hydrophilic surface: 92.478

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.