MMsINC Database Search


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MMsINC code: MMs00609363

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CC)c1cc(ccc1OCC)C(NC(=O)Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8657 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.44277	SlogP: 3.99937	Reactive groups: 0

Topological Properties
Globularity: 0.0759151	Sterimol/B1: 2.5413	Sterimol/B2: 3.25748	Sterimol/B3: 5.50032
Sterimol/B4: 8.98066	Sterimol/L: 18.6756

Surface and Volume Properties
Accessible surface: 659.445	Positive charged surface: 446.401	Negative charged surface: 213.044	Volume: 340.5
Hydrophobic surface: 552.077	Hydrophilic surface: 107.368

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.