MMsINC Database Search


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MMsINC code: MMs00536964

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NC(C)c1ccc(OC)cc1

InChI:

InChI=1/C20H25NO3/c1-4-5-14-24-19-12-8-17(9-13-19)20(22)21-15(2)16-6-10-18(23-3)11-7-16/h6-13,15H,4-5,14H2,1-3H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0344 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.77108	SlogP: 4.4606	Reactive groups: 0

Topological Properties
Globularity: 0.0280444	Sterimol/B1: 3.27958	Sterimol/B2: 3.69338	Sterimol/B3: 4.33309
Sterimol/B4: 7.54476	Sterimol/L: 18.6008

Surface and Volume Properties
Accessible surface: 647.054	Positive charged surface: 435.466	Negative charged surface: 211.588	Volume: 342.5
Hydrophobic surface: 555.568	Hydrophilic surface: 91.486

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.