MMsINC Database Search


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MMsINC code: MMs02409831

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

Nc1ccc(cc1)CCCCCc1ccc(N)cc1

InChI:

InChI=1/C17H22N2/c18-16-10-6-14(7-11-16)4-2-1-3-5-15-8-12-17(19)13-9-15/h6-13H,1-5,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.568 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -4.8636	SlogP: 3.80644	Reactive groups: 0

Topological Properties
Globularity: 0.0681295	Sterimol/B1: 2.42919	Sterimol/B2: 3.38206	Sterimol/B3: 3.95573
Sterimol/B4: 4.81792	Sterimol/L: 18.1469

Surface and Volume Properties
Accessible surface: 555.997	Positive charged surface: 380.848	Negative charged surface: 175.149	Volume: 280
Hydrophobic surface: 431.936	Hydrophilic surface: 124.061

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

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.