MMsINC Database Search


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MMsINC code: MMs00416465

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)C1CCCN(C1)c1nc(cc(n1)C)C

InChI:

InChI=1/C19H24N4O2/c1-13-11-14(2)21-19(20-13)23-10-6-7-15(12-23)18(24)22-16-8-4-5-9-17(16)25-3/h4-5,8-9,11,15H,6-7,10,12H2,1-3H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7427 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.79934	SlogP: 2.95714	Reactive groups: 0

Topological Properties
Globularity: 0.0369023	Sterimol/B1: 2.33096	Sterimol/B2: 2.57507	Sterimol/B3: 3.9691
Sterimol/B4: 9.30835	Sterimol/L: 17.1314

Surface and Volume Properties
Accessible surface: 619.588	Positive charged surface: 454.133	Negative charged surface: 165.455	Volume: 340
Hydrophobic surface: 561.129	Hydrophilic surface: 58.459

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.