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MMsINC code: MMs02840473

Type: Ionized
Formula: C₂₁H₂₇N₂+

SMILES:

[NH+]1(CC2CC(CN(C2)C)C1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2/c1-22-13-17-12-18(14-22)16-23(15-17)21(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17-18,21H,12-16H2,1H3/p+1/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5175 kcal/mol

Physical Properties
Molecular Weight: 307.461 g/mol	logS: -3.54984	SlogP: 2.3379	Reactive groups: 0

Topological Properties
Globularity: 0.37132	Sterimol/B1: 1.969	Sterimol/B2: 5.95624	Sterimol/B3: 5.9572
Sterimol/B4: 6.79381	Sterimol/L: 11.3151

Surface and Volume Properties
Accessible surface: 545.786	Positive charged surface: 404.15	Negative charged surface: 141.637	Volume: 335.75
Hydrophobic surface: 536.113	Hydrophilic surface: 9.6729999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02840472
PUBCHEM-ZINC01997868