MMsINC Database Search


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MMsINC code: MMs02321139

Type: Neutral
Formula: C₂₁H₂₆N+

SMILES:

[NH+]1(C2CC(CC1CCC2)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H25N/c1-3-8-17(9-4-1)16-22-20-12-7-13-21(22)15-19(14-20)18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/p+1/t19-,20+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1102 kcal/mol

Physical Properties
Molecular Weight: 292.446 g/mol	logS: -4.2424	SlogP: 3.8366	Reactive groups: 0

Topological Properties
Globularity: 0.132548	Sterimol/B1: 2.76964	Sterimol/B2: 3.15986	Sterimol/B3: 4.66285
Sterimol/B4: 7.68201	Sterimol/L: 15.491

Surface and Volume Properties
Accessible surface: 557.663	Positive charged surface: 365.843	Negative charged surface: 191.82	Volume: 322.125
Hydrophobic surface: 551.243	Hydrophilic surface: 6.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02321140
NCID-ZINC01688539