MMsINC Database Search


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MMsINC code: MMs02371143

Type: Neutral
Formula: C₂₁H₂₈N+

SMILES:

[NH+]1(CCCCC1Cc1ccccc1)CCCc1ccccc1

InChI:

InChI=1/C21H27N/c1-3-10-19(11-4-1)14-9-17-22-16-8-7-15-21(22)18-20-12-5-2-6-13-20/h1-6,10-13,21H,7-9,14-18H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6406 kcal/mol

Physical Properties
Molecular Weight: 294.462 g/mol	logS: -4.0787	SlogP: 3.29924	Reactive groups: 0

Topological Properties
Globularity: 0.0797248	Sterimol/B1: 3.31469	Sterimol/B2: 3.32591	Sterimol/B3: 4.30739
Sterimol/B4: 6.35875	Sterimol/L: 18.4991

Surface and Volume Properties
Accessible surface: 608.602	Positive charged surface: 413.426	Negative charged surface: 195.175	Volume: 336.375
Hydrophobic surface: 596.495	Hydrophilic surface: 12.107

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

MMs02371144
NCID-ZINC01845577