MMsINC Database Search


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MMsINC code: MMs02637236

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

[nH]1c2c(CCNC2c2cc(ccc2)C)c2c1cccc2

InChI:

InChI=1/C18H18N2/c1-12-5-4-6-13(11-12)17-18-15(9-10-19-17)14-7-2-3-8-16(14)20-18/h2-8,11,17,19-20H,9-10H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3422 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.99389	SlogP: 3.80689	Reactive groups: 0

Topological Properties
Globularity: 0.116685	Sterimol/B1: 2.38179	Sterimol/B2: 3.6868	Sterimol/B3: 5.43878
Sterimol/B4: 7.136	Sterimol/L: 14.2591

Surface and Volume Properties
Accessible surface: 514.131	Positive charged surface: 332.35	Negative charged surface: 175.732	Volume: 274.625
Hydrophobic surface: 476.867	Hydrophilic surface: 37.264

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

MMs02637237
PUBCHEM-ZINC00182738