MMsINC Database Search


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MMsINC code: MMs01605303

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O(C)c1cc(N2CCN(CC2)C(=O)n2ccnc2)ccc1

InChI:

InChI=1/C15H18N4O2/c1-21-14-4-2-3-13(11-14)17-7-9-18(10-8-17)15(20)19-6-5-16-12-19/h2-6,11-12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.992 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -1.92662	SlogP: 1.682	Reactive groups: 0

Topological Properties
Globularity: 0.0537851	Sterimol/B1: 2.42393	Sterimol/B2: 3.21661	Sterimol/B3: 3.62876
Sterimol/B4: 6.04952	Sterimol/L: 16.0231

Surface and Volume Properties
Accessible surface: 516.395	Positive charged surface: 381.5	Negative charged surface: 134.895	Volume: 273.625
Hydrophobic surface: 418.007	Hydrophilic surface: 98.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.