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MMsINC code: MMs03213156

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

Oc1cc2CCc3c(N(c2cc1)CC(C[NH+](C)C)C)cccc3

InChI:

InChI=1/C20H26N2O/c1-15(13-21(2)3)14-22-19-7-5-4-6-16(19)8-9-17-12-18(23)10-11-20(17)22/h4-7,10-12,15,23H,8-9,13-14H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.629 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.27014	SlogP: 2.40944	Reactive groups: 0

Topological Properties
Globularity: 0.198162	Sterimol/B1: 2.97254	Sterimol/B2: 3.32527	Sterimol/B3: 5.31325
Sterimol/B4: 8.54066	Sterimol/L: 14.6687

Surface and Volume Properties
Accessible surface: 577.768	Positive charged surface: 425.023	Negative charged surface: 152.745	Volume: 336.625
Hydrophobic surface: 463.747	Hydrophilic surface: 114.021

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

MMs03213155
PUBCHEM-ZINC05141521