MMsINC Database Search


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MMsINC code: MMs03263422

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1cc(cc2c1cccc2N=Nc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C18H18N4/c1-13-11-16-17(19-12-13)5-4-6-18(16)21-20-14-7-9-15(10-8-14)22(2)3/h4-12H,1-3H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.28 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.9541	SlogP: 5.02462	Reactive groups: 0

Topological Properties
Globularity: 0.00653232	Sterimol/B1: 1.969	Sterimol/B2: 2.17612	Sterimol/B3: 2.56719
Sterimol/B4: 8.99112	Sterimol/L: 16.6305

Surface and Volume Properties
Accessible surface: 561.514	Positive charged surface: 379.625	Negative charged surface: 176.846	Volume: 295.75
Hydrophobic surface: 538.844	Hydrophilic surface: 22.67

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.