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MMsINC code: MMs00530336

Type: Ionized
Formula: C₂₃H₃₅N₂O+

SMILES:

O(C)c1cc2c([nH]c(C)c2CC[NH2+]CCC=2C(CCCC=2C)(C)C)cc1

InChI:

InChI=1/C23H34N2O/c1-16-7-6-12-23(3,4)21(16)11-14-24-13-10-19-17(2)25-22-9-8-18(26-5)15-20(19)22/h8-9,15,24-25H,6-7,10-14H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7309 kcal/mol

Physical Properties
Molecular Weight: 355.546 g/mol	logS: -5.14432	SlogP: 4.50749	Reactive groups: 0

Topological Properties
Globularity: 0.0457819	Sterimol/B1: 2.12662	Sterimol/B2: 3.48008	Sterimol/B3: 3.57786
Sterimol/B4: 10.2533	Sterimol/L: 17.8736

Surface and Volume Properties
Accessible surface: 693.9	Positive charged surface: 530.398	Negative charged surface: 158.796	Volume: 397.125
Hydrophobic surface: 596.145	Hydrophilic surface: 97.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00530335
CHEMBLOCK-ZINC02192299