MMsINC Database Search


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MMsINC code: MMs03048431

Type: Neutral
Formula: C₂₀H₂₅N

SMILES:

N1c2c(CC1c1ccc(cc1)CC)cc(cc2)CCCC

InChI:

InChI=1/C20H25N/c1-3-5-6-16-9-12-19-18(13-16)14-20(21-19)17-10-7-15(4-2)8-11-17/h7-13,20-21H,3-6,14H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8591 kcal/mol

Physical Properties
Molecular Weight: 279.427 g/mol	logS: -6.14183	SlogP: 5.39631	Reactive groups: 0

Topological Properties
Globularity: 0.0520653	Sterimol/B1: 3.29446	Sterimol/B2: 3.50989	Sterimol/B3: 4.2274
Sterimol/B4: 4.41451	Sterimol/L: 19.8284

Surface and Volume Properties
Accessible surface: 588.851	Positive charged surface: 409.516	Negative charged surface: 179.334	Volume: 314.625
Hydrophobic surface: 517.813	Hydrophilic surface: 71.038

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.