MMsINC Database Search


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MMsINC code: MMs00162775

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1c2cc(NC(=O)C3CCN(CC3)C(=O)Cc3ccccc3)ccc2OC1

InChI:

InChI=1/C21H22N2O4/c24-20(12-15-4-2-1-3-5-15)23-10-8-16(9-11-23)21(25)22-17-6-7-18-19(13-17)27-14-26-18/h1-7,13,16H,8-12,14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9011 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.74688	SlogP: 2.83507	Reactive groups: 0

Topological Properties
Globularity: 0.0504728	Sterimol/B1: 2.8667	Sterimol/B2: 2.91791	Sterimol/B3: 4.65486
Sterimol/B4: 6.06218	Sterimol/L: 20.5522

Surface and Volume Properties
Accessible surface: 641.576	Positive charged surface: 429.384	Negative charged surface: 212.192	Volume: 346.75
Hydrophobic surface: 524.422	Hydrophilic surface: 117.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.