MMsINC Database Search


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MMsINC code: MMs01605333

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)n2ccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.783 kcal/mol

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

Topological Properties
Globularity: 0.0649547	Sterimol/B1: 2.57055	Sterimol/B2: 4.05562	Sterimol/B3: 4.34665
Sterimol/B4: 4.74359	Sterimol/L: 17.1619

Surface and Volume Properties
Accessible surface: 517.464	Positive charged surface: 379.777	Negative charged surface: 137.688	Volume: 272.375
Hydrophobic surface: 419.169	Hydrophilic surface: 98.295

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.