MMsINC Database Search


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MMsINC code: MMs00414844

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

O(C)c1cc(NC(=O)C2CCN(CC2)c2nc(ccn2)C)cc(OC)c1

InChI:

InChI=1/C19H24N4O3/c1-13-4-7-20-19(21-13)23-8-5-14(6-9-23)18(24)22-15-10-16(25-2)12-17(11-15)26-3/h4,7,10-12,14H,5-6,8-9H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3072 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -3.53633	SlogP: 2.65732	Reactive groups: 0

Topological Properties
Globularity: 0.0207385	Sterimol/B1: 2.54615	Sterimol/B2: 2.87623	Sterimol/B3: 4.00994
Sterimol/B4: 6.65649	Sterimol/L: 19.0827

Surface and Volume Properties
Accessible surface: 644.283	Positive charged surface: 511.677	Negative charged surface: 132.606	Volume: 345.125
Hydrophobic surface: 558.804	Hydrophilic surface: 85.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.