MMsINC Database Search


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MMsINC code: MMs01266656

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C15H18N4O/c1-20-14-5-3-13(4-6-14)18-9-11-19(12-10-18)15-16-7-2-8-17-15/h2-8H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.915 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -2.73786	SlogP: 1.8118	Reactive groups: 0

Topological Properties
Globularity: 0.0293959	Sterimol/B1: 2.52445	Sterimol/B2: 2.9252	Sterimol/B3: 3.30815
Sterimol/B4: 4.59394	Sterimol/L: 17.989

Surface and Volume Properties
Accessible surface: 511.63	Positive charged surface: 410.818	Negative charged surface: 100.812	Volume: 266
Hydrophobic surface: 456.388	Hydrophilic surface: 55.242

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.