MMsINC Database Search


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MMsINC code: MMs00718256

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0588 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.46872	SlogP: 4.22647	Reactive groups: 0

Topological Properties
Globularity: 0.0422368	Sterimol/B1: 3.27212	Sterimol/B2: 3.47383	Sterimol/B3: 3.73486
Sterimol/B4: 7.8846	Sterimol/L: 18.7194

Surface and Volume Properties
Accessible surface: 631.751	Positive charged surface: 397.576	Negative charged surface: 234.175	Volume: 331
Hydrophobic surface: 551.848	Hydrophilic surface: 79.903

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.