MMsINC Database Search


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MMsINC code: MMs02636194

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

n1c2cc(NCc3ccc(N(C)C)cc3)ccc2n(C)c1C

InChI:

InChI=1/C18H22N4/c1-13-20-17-11-15(7-10-18(17)22(13)4)19-12-14-5-8-16(9-6-14)21(2)3/h5-11,19H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2374 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -3.18265	SlogP: 4.18542	Reactive groups: 0

Topological Properties
Globularity: 0.0416804	Sterimol/B1: 2.4433	Sterimol/B2: 3.62104	Sterimol/B3: 3.62552
Sterimol/B4: 5.80696	Sterimol/L: 18.8392

Surface and Volume Properties
Accessible surface: 589.285	Positive charged surface: 432.047	Negative charged surface: 157.238	Volume: 312.25
Hydrophobic surface: 544.437	Hydrophilic surface: 44.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.