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MMsINC code: MMs00532735

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O(C)c1cc2c([nH]c(C)c2CC[NH2+]Cc2c3c(n(c2)C)cccc3)cc1

InChI:

InChI=1/C22H25N3O/c1-15-18(20-12-17(26-3)8-9-21(20)24-15)10-11-23-13-16-14-25(2)22-7-5-4-6-19(16)22/h4-9,12,14,23-24H,10-11,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0341 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -3.76794	SlogP: 3.90829	Reactive groups: 0

Topological Properties
Globularity: 0.0231032	Sterimol/B1: 2.35095	Sterimol/B2: 2.59071	Sterimol/B3: 3.68478
Sterimol/B4: 9.58809	Sterimol/L: 18.2752

Surface and Volume Properties
Accessible surface: 672.605	Positive charged surface: 478.146	Negative charged surface: 185.103	Volume: 367
Hydrophobic surface: 591.621	Hydrophilic surface: 80.984

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:

MMs00532734
CHEMBLOCK-ZINC02513589