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NCID-ZINC05663018

MMsINC code: MMs02483978

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=C(NCc1ccccc1)C(NC(=O)C)CCCCNCc1ccccc1

InChI:

InChI=1/C22H29N3O2/c1-18(26)25-21(22(27)24-17-20-12-6-3-7-13-20)14-8-9-15-23-16-19-10-4-2-5-11-19/h2-7,10-13,21,23H,8-9,14-17H2,1H3,(H,24,27)(H,25,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6264 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -3.85109	SlogP: 3.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0435828	Sterimol/B1: 1.9986	Sterimol/B2: 3.0061	Sterimol/B3: 3.9887
Sterimol/B4: 11.5502	Sterimol/L: 19.9603

Surface and Volume Properties
Accessible surface: 735.766	Positive charged surface: 484.737	Negative charged surface: 251.029	Volume: 386.25
Hydrophobic surface: 637.642	Hydrophilic surface: 98.124

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02483979
NCID-ZINC05663018