MMsINC Database Search


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MMsINC code: MMs00696220

Type: Neutral
Formula: C₂₅H₂₇NO₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCCOc2ccc(cc2)CC)cc1

InChI:

InChI=1/C25H27NO3/c1-2-20-10-14-23(15-11-20)28-18-6-9-25(27)26-22-12-16-24(17-13-22)29-19-21-7-4-3-5-8-21/h3-5,7-8,10-17H,2,6,9,18-19H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.341 kcal/mol

Physical Properties
Molecular Weight: 389.495 g/mol	logS: -6.3228	SlogP: 5.89207	Reactive groups: 0

Topological Properties
Globularity: 0.0163062	Sterimol/B1: 2.16455	Sterimol/B2: 4.15161	Sterimol/B3: 4.17625
Sterimol/B4: 4.51377	Sterimol/L: 26.795

Surface and Volume Properties
Accessible surface: 762.206	Positive charged surface: 478.647	Negative charged surface: 283.559	Volume: 402
Hydrophobic surface: 679.839	Hydrophilic surface: 82.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.