MMsINC Database Search


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MMsINC code: MMs02663359

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1cccnc1)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C18H22N2O/c1-13(2)11-15-6-8-16(9-7-15)14(3)18(21)20-17-5-4-10-19-12-17/h4-10,12-14H,11H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2942 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.37955	SlogP: 4.02227	Reactive groups: 0

Topological Properties
Globularity: 0.0588284	Sterimol/B1: 2.93529	Sterimol/B2: 3.20942	Sterimol/B3: 4.14761
Sterimol/B4: 7.22414	Sterimol/L: 16.1836

Surface and Volume Properties
Accessible surface: 553.526	Positive charged surface: 386.568	Negative charged surface: 166.958	Volume: 298.125
Hydrophobic surface: 452.886	Hydrophilic surface: 100.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.