MMsINC Database Search


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MMsINC code: MMs02848354

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

n1c2c(CCCC2)c(NCC(C)C)c2c1cccc2

InChI:

InChI=1/C17H22N2/c1-12(2)11-18-17-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)17/h3,5,7,9,12H,4,6,8,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3381 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -3.58944	SlogP: 4.18144	Reactive groups: 0

Topological Properties
Globularity: 0.0999699	Sterimol/B1: 2.1316	Sterimol/B2: 3.39526	Sterimol/B3: 4.53658
Sterimol/B4: 8.71052	Sterimol/L: 12.2818

Surface and Volume Properties
Accessible surface: 501.979	Positive charged surface: 350.85	Negative charged surface: 146.408	Volume: 273
Hydrophobic surface: 437.312	Hydrophilic surface: 64.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.