MMsINC Database Search


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MMsINC code: MMs02875502

Type: Neutral
Formula: C₁₇H₂₁N

SMILES:

NCc1ccccc1-c1ccccc1CCCC

InChI:

InChI=1/C17H21N/c1-2-3-8-14-9-4-6-11-16(14)17-12-7-5-10-15(17)13-18/h4-7,9-12H,2-3,8,13,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4727 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -5.49576	SlogP: 4.42127	Reactive groups: 0

Topological Properties
Globularity: 0.339587	Sterimol/B1: 4.11969	Sterimol/B2: 4.20634	Sterimol/B3: 5.82977
Sterimol/B4: 6.18275	Sterimol/L: 11.8624

Surface and Volume Properties
Accessible surface: 489.961	Positive charged surface: 345.989	Negative charged surface: 143.038	Volume: 267.25
Hydrophobic surface: 404.71	Hydrophilic surface: 85.251

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

MMs02875503
PUBCHEM-ZINC02136552