MMsINC Database Search


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MMsINC code: MMs02868997

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O=C(c1ccc(NC(=O)C(CCCC)CC)cc1)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-3-5-9-16(4-2)21(24)22-19-14-12-18(13-15-19)20(23)17-10-7-6-8-11-17/h6-8,10-16H,3-5,9H2,1-2H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.239 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -6.13156	SlogP: 5.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0399771	Sterimol/B1: 2.33333	Sterimol/B2: 3.95914	Sterimol/B3: 4.27557
Sterimol/B4: 5.58776	Sterimol/L: 20.7278

Surface and Volume Properties
Accessible surface: 621.691	Positive charged surface: 386.571	Negative charged surface: 235.12	Volume: 338.5
Hydrophobic surface: 516.527	Hydrophilic surface: 105.164

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.