MMsINC Database Search


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MMsINC code: MMs02442882

Type: Neutral
Formula: C₁₉H₂₈N+

SMILES:

[NH+]1(CCCCC1C1(CCCC1)c1ccccc1)CC=C

InChI:

InChI=1/C19H27N/c1-2-15-20-16-9-6-12-18(20)19(13-7-8-14-19)17-10-4-3-5-11-17/h2-5,10-11,18H,1,6-9,12-16H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3369 kcal/mol

Physical Properties
Molecular Weight: 270.44 g/mol	logS: -3.87573	SlogP: 3.1218	Reactive groups: 0

Topological Properties
Globularity: 0.464249	Sterimol/B1: 2.47392	Sterimol/B2: 2.66248	Sterimol/B3: 6.24552
Sterimol/B4: 8.70537	Sterimol/L: 11.0426

Surface and Volume Properties
Accessible surface: 503.015	Positive charged surface: 366.49	Negative charged surface: 136.525	Volume: 309.25
Hydrophobic surface: 453.771	Hydrophilic surface: 49.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02442883
NCID-ZINC05119395