MMsINC Database Search


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MMsINC code: MMs03339898

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(CC)C)cc1

InChI:

InChI=1/C18H21NO2/c1-3-14(2)18(20)19-16-9-11-17(12-10-16)21-13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1463 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.33137	SlogP: 4.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0341307	Sterimol/B1: 2.73619	Sterimol/B2: 2.91604	Sterimol/B3: 3.62342
Sterimol/B4: 4.61684	Sterimol/L: 19.4964

Surface and Volume Properties
Accessible surface: 580.003	Positive charged surface: 359.266	Negative charged surface: 220.737	Volume: 296.375
Hydrophobic surface: 497.164	Hydrophilic surface: 82.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.