MMsINC Database Search


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MMsINC code: MMs01673874

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(C)c1ccccc1C(NC(=O)CCCOc1cc(ccc1)C)C

InChI:

InChI=1/C20H25NO3/c1-15-8-6-9-17(14-15)24-13-7-12-20(22)21-16(2)18-10-4-5-11-19(18)23-3/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9024 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.31093	SlogP: 4.13552	Reactive groups: 0

Topological Properties
Globularity: 0.0282221	Sterimol/B1: 3.08411	Sterimol/B2: 3.41854	Sterimol/B3: 4.59267
Sterimol/B4: 6.35506	Sterimol/L: 20.3905

Surface and Volume Properties
Accessible surface: 655.708	Positive charged surface: 440.543	Negative charged surface: 215.164	Volume: 337.5
Hydrophobic surface: 593.321	Hydrophilic surface: 62.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.