MMsINC Database Search


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MMsINC code: MMs00059423

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1c2c(cccc2C)C(Nc2ccccc2C)CC1C

InChI:

InChI=1/C18H22N2/c1-12-7-4-5-10-16(12)20-17-11-14(3)19-18-13(2)8-6-9-15(17)18/h4-10,14,17,19-20H,11H2,1-3H3/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.415 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.74446	SlogP: 4.75624	Reactive groups: 0

Topological Properties
Globularity: 0.138739	Sterimol/B1: 2.14663	Sterimol/B2: 4.0097	Sterimol/B3: 6.15128
Sterimol/B4: 6.59112	Sterimol/L: 13.241

Surface and Volume Properties
Accessible surface: 520.342	Positive charged surface: 334.321	Negative charged surface: 186.021	Volume: 283.25
Hydrophobic surface: 485.774	Hydrophilic surface: 34.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.