MMsINC Database Search


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MMsINC code: MMs02281623

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(NCC1)N

InChI:

InChI=1/C14H18N4O/c15-14-16-7-5-13(19)18(14)8-6-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,14,16-17H,5-8,15H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.244 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -0.70194	SlogP: 0.77457	Reactive groups: 0

Topological Properties
Globularity: 0.0331076	Sterimol/B1: 2.5612	Sterimol/B2: 2.86653	Sterimol/B3: 2.90037
Sterimol/B4: 6.54234	Sterimol/L: 14.7102

Surface and Volume Properties
Accessible surface: 481.002	Positive charged surface: 329.858	Negative charged surface: 146.875	Volume: 253.5
Hydrophobic surface: 338.181	Hydrophilic surface: 142.821

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.