MMsINC Database Search


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MMsINC code: MMs03444501

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

n1c2c(cccc2)c(NC(CC)C)c2c1cccc2

InChI:

InChI=1/C17H18N2/c1-3-12(2)18-17-13-8-4-6-10-15(13)19-16-11-7-5-9-14(16)17/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.185 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.47275	SlogP: 4.5984	Reactive groups: 0

Topological Properties
Globularity: 0.106273	Sterimol/B1: 2.33266	Sterimol/B2: 3.73944	Sterimol/B3: 4.86516
Sterimol/B4: 7.23835	Sterimol/L: 12.91

Surface and Volume Properties
Accessible surface: 470.64	Positive charged surface: 287.177	Negative charged surface: 177.353	Volume: 262.375
Hydrophobic surface: 398.205	Hydrophilic surface: 72.435

Pharmacophoric Properties
Hydrogen bond donors: 1	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.