MMsINC Database Search


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MMsINC code: MMs02525112

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O1CC(=O)N(c2c1cccc2)CCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H22N4O3/c25-19(23-13-11-22(12-14-23)18-7-3-4-9-21-18)8-10-24-16-5-1-2-6-17(16)27-15-20(24)26/h1-7,9H,8,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.942 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -2.55241	SlogP: 1.5459	Reactive groups: 0

Topological Properties
Globularity: 0.0839576	Sterimol/B1: 2.76794	Sterimol/B2: 2.8473	Sterimol/B3: 5.566
Sterimol/B4: 6.56994	Sterimol/L: 18.3803

Surface and Volume Properties
Accessible surface: 626.243	Positive charged surface: 438.805	Negative charged surface: 187.438	Volume: 347.5
Hydrophobic surface: 526.977	Hydrophilic surface: 99.266

Pharmacophoric Properties
Hydrogen bond donors: 0	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.