MMsINC Database Search


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MMsINC code: MMs03048399

Type: Neutral
Formula: C₁₉H₂₃N

SMILES:

N1c2c(CC1c1cc(ccc1)C)cc(cc2)CCCC

InChI:

InChI=1/C19H23N/c1-3-4-7-15-9-10-18-17(12-15)13-19(20-18)16-8-5-6-14(2)11-16/h5-6,8-12,19-20H,3-4,7,13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.763 kcal/mol

Physical Properties
Molecular Weight: 265.4 g/mol	logS: -5.62661	SlogP: 5.14236	Reactive groups: 0

Topological Properties
Globularity: 0.05241	Sterimol/B1: 2.46752	Sterimol/B2: 3.27502	Sterimol/B3: 3.59541
Sterimol/B4: 5.43666	Sterimol/L: 18.6056

Surface and Volume Properties
Accessible surface: 562.37	Positive charged surface: 382.711	Negative charged surface: 179.659	Volume: 295.625
Hydrophobic surface: 514.792	Hydrophilic surface: 47.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.