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MMsINC code: MMs00887555

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C23H25N3O2/c1-17-5-4-6-18(15-17)22-16-20(19-7-2-3-8-21(19)25-22)23(27)24-9-10-26-11-13-28-14-12-26/h2-8,15-16H,9-14H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.171 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.15363	SlogP: 1.85512	Reactive groups: 0

Topological Properties
Globularity: 0.0526216	Sterimol/B1: 2.96076	Sterimol/B2: 3.59104	Sterimol/B3: 4.77482
Sterimol/B4: 9.38981	Sterimol/L: 18.7008

Surface and Volume Properties
Accessible surface: 684.882	Positive charged surface: 473.495	Negative charged surface: 201.647	Volume: 381.5
Hydrophobic surface: 595.691	Hydrophilic surface: 89.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00887554
CHEMDIV-ZINC02752878