MMsINC Database Search


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MMsINC code: MMs03048396

Type: Neutral
Formula: C₁₉H₂₃N

SMILES:

N1c2c(CC1c1ccccc1C)cc(cc2)CCCC

InChI:

InChI=1/C19H23N/c1-3-4-8-15-10-11-18-16(12-15)13-19(20-18)17-9-6-5-7-14(17)2/h5-7,9-12,19-20H,3-4,8,13H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7523 kcal/mol

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

Topological Properties
Globularity: 0.11605	Sterimol/B1: 2.65778	Sterimol/B2: 3.73564	Sterimol/B3: 4.84923
Sterimol/B4: 5.69949	Sterimol/L: 16.0226

Surface and Volume Properties
Accessible surface: 551.715	Positive charged surface: 367.396	Negative charged surface: 184.319	Volume: 294.625
Hydrophobic surface: 506.71	Hydrophilic surface: 45.005

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.