MMsINC Database Search


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MMsINC code: MMs02514808

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

[nH]1c2CCCCc2c2cc(c3c(c12)ccnc3C)C

InChI:

InChI=1/C17H18N2/c1-10-9-14-12-5-3-4-6-15(12)19-17(14)13-7-8-18-11(2)16(10)13/h7-9,19H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4545 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.17064	SlogP: 4.21168	Reactive groups: 0

Topological Properties
Globularity: 0.0420624	Sterimol/B1: 2.37676	Sterimol/B2: 2.55185	Sterimol/B3: 3.59099
Sterimol/B4: 7.57787	Sterimol/L: 13.9029

Surface and Volume Properties
Accessible surface: 471.281	Positive charged surface: 342.352	Negative charged surface: 115.652	Volume: 258.625
Hydrophobic surface: 438.459	Hydrophilic surface: 32.822

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.