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ASINEX-ZINC02332829

MMsINC code: MMs00269273

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C(=O)NCC[NH+](CC)CC)c2C)cc1

InChI:

InChI=1/C23H29N3O2/c1-4-26(5-2)14-13-24-23(27)22-17(3)20-15-19(11-12-21(20)25-22)28-16-18-9-7-6-8-10-18/h6-12,15,25H,4-5,13-14,16H2,1-3H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.766 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -4.4805	SlogP: 2.97622	Reactive groups: 0

Topological Properties
Globularity: 0.0271623	Sterimol/B1: 2.55675	Sterimol/B2: 3.28304	Sterimol/B3: 4.26255
Sterimol/B4: 6.61696	Sterimol/L: 22.7671

Surface and Volume Properties
Accessible surface: 731.435	Positive charged surface: 488.387	Negative charged surface: 238.084	Volume: 401.625
Hydrophobic surface: 605.567	Hydrophilic surface: 125.868

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

MMs00269272
ASINEX-ZINC02332829