MMsINC Database Search


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MMsINC code: MMs02764902

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C20H25NO2/c1-15(2)23-19-13-11-18(12-14-19)20(22)21-16(3)9-10-17-7-5-4-6-8-17/h4-8,11-16H,9-10H2,1-3H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9741 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.59416	SlogP: 4.22487	Reactive groups: 0

Topological Properties
Globularity: 0.0383351	Sterimol/B1: 3.1414	Sterimol/B2: 3.57083	Sterimol/B3: 5.11381
Sterimol/B4: 5.35301	Sterimol/L: 18.6859

Surface and Volume Properties
Accessible surface: 619.833	Positive charged surface: 382.652	Negative charged surface: 237.181	Volume: 332.125
Hydrophobic surface: 522.836	Hydrophilic surface: 96.997

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.