MMsINC Database Search


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MMsINC code: MMs00137438

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1c2c(ccc(c2)C)C(Nc2ccc(cc2)C)CC1C

InChI:

InChI=1/C18H22N2/c1-12-4-7-15(8-5-12)20-18-11-14(3)19-17-10-13(2)6-9-16(17)18/h4-10,14,18-20H,11H2,1-3H3/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4332 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -4.37136	SlogP: 4.75624	Reactive groups: 0

Topological Properties
Globularity: 0.0786437	Sterimol/B1: 3.4222	Sterimol/B2: 3.88984	Sterimol/B3: 4.01763
Sterimol/B4: 6.56737	Sterimol/L: 16.0164

Surface and Volume Properties
Accessible surface: 537.914	Positive charged surface: 350.832	Negative charged surface: 187.082	Volume: 290.125
Hydrophobic surface: 489.321	Hydrophilic surface: 48.593

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.