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CHEMDIV-ZINC04711421

MMsINC code: MMs00943292

Type: Ionized
Formula: C₂₂H₃₄N₃O₂+

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NCCC[NH+]1CCC(CC1)C

InChI:

InChI=1/C22H33N3O2/c1-18-10-15-24(16-11-18)14-5-13-23-22(27)20-8-9-21(26)25(20)17-12-19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3,(H,23,27)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2421 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -3.23623	SlogP: 1.04117	Reactive groups: 0

Topological Properties
Globularity: 0.0700985	Sterimol/B1: 2.39754	Sterimol/B2: 5.87351	Sterimol/B3: 5.91711
Sterimol/B4: 6.19851	Sterimol/L: 19.7431

Surface and Volume Properties
Accessible surface: 706.388	Positive charged surface: 523.129	Negative charged surface: 183.259	Volume: 397
Hydrophobic surface: 592.55	Hydrophilic surface: 113.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00943291
CHEMDIV-ZINC04711421