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MMsINC code: MMs02637254

Type: Ionized
Formula: C₂₁H₃₁N₂O+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)C2C3CC4CC2CC(C3)C4)ccc1

InChI:

InChI=1/C21H30N2O/c1-24-20-4-2-3-19(14-20)22-5-7-23(8-6-22)21-17-10-15-9-16(12-17)13-18(21)11-15/h2-4,14-18,21H,5-13H2,1H3/p+1/t15-,16+,17-,18+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.402 kcal/mol

Physical Properties
Molecular Weight: 327.492 g/mol	logS: -4.08605	SlogP: 2.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0714424	Sterimol/B1: 2.55247	Sterimol/B2: 3.68335	Sterimol/B3: 4.30273
Sterimol/B4: 6.32559	Sterimol/L: 17.1162

Surface and Volume Properties
Accessible surface: 580.503	Positive charged surface: 480.523	Negative charged surface: 99.9793	Volume: 349
Hydrophobic surface: 552.236	Hydrophilic surface: 28.267

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

MMs02637253
PUBCHEM-ZINC00182768