MMsINC Database Search


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MMsINC code: MMs02170999

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)c1ccc(nc1)N1CCOCC1

InChI:

InChI=1/C20H24N4O3/c25-20(16-5-6-19(21-15-16)24-9-13-27-14-10-24)22-17-3-1-2-4-18(17)23-7-11-26-12-8-23/h1-6,15H,7-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.945 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -2.84577	SlogP: 2.0071	Reactive groups: 0

Topological Properties
Globularity: 0.0438009	Sterimol/B1: 2.53272	Sterimol/B2: 3.11696	Sterimol/B3: 4.29665
Sterimol/B4: 8.54602	Sterimol/L: 17.2182

Surface and Volume Properties
Accessible surface: 628.132	Positive charged surface: 487.592	Negative charged surface: 140.54	Volume: 353
Hydrophobic surface: 539.292	Hydrophilic surface: 88.84

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.