MMsINC Database Search


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MMsINC code: MMs00414917

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1ccc(NC(=O)C2CCN(CC2)c2nc(cc(n2)C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4121 kcal/mol

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

Topological Properties
Globularity: 0.0196122	Sterimol/B1: 2.376	Sterimol/B2: 2.64856	Sterimol/B3: 3.41929
Sterimol/B4: 7.14299	Sterimol/L: 20.431

Surface and Volume Properties
Accessible surface: 628.532	Positive charged surface: 464.345	Negative charged surface: 164.187	Volume: 338.375
Hydrophobic surface: 557.891	Hydrophilic surface: 70.641

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.