MMsINC Database Search


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MMsINC code: MMs00632577

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

n1c2cc(C)c(cc2n(c1)C(C)c1ccccc1)C

InChI:

InChI=1/C17H18N2/c1-12-9-16-17(10-13(12)2)19(11-18-16)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.235 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.74154	SlogP: 4.35794	Reactive groups: 0

Topological Properties
Globularity: 0.138561	Sterimol/B1: 2.88095	Sterimol/B2: 3.88716	Sterimol/B3: 4.71825
Sterimol/B4: 5.47898	Sterimol/L: 14.0202

Surface and Volume Properties
Accessible surface: 500.653	Positive charged surface: 296.993	Negative charged surface: 203.659	Volume: 266.125
Hydrophobic surface: 451.652	Hydrophilic surface: 49.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.