MMsINC Database Search


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MMsINC code: MMs00245073

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)C2CCCN(C2)c2nc(ccn2)C)cc1

InChI:

InChI=1/C19H24N4O2/c1-3-25-17-8-6-16(7-9-17)22-18(24)15-5-4-12-23(13-15)19-20-11-10-14(2)21-19/h6-11,15H,3-5,12-13H2,1-2H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8262 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.81316	SlogP: 3.03882	Reactive groups: 0

Topological Properties
Globularity: 0.0179822	Sterimol/B1: 2.67368	Sterimol/B2: 3.32012	Sterimol/B3: 4.03278
Sterimol/B4: 6.50205	Sterimol/L: 20.0211

Surface and Volume Properties
Accessible surface: 635.165	Positive charged surface: 464.288	Negative charged surface: 170.877	Volume: 336.625
Hydrophobic surface: 544.149	Hydrophilic surface: 91.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.