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MMsINC code: MMs00991602

Type: Neutral
Formula: C₂₂H₃₁N₃O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN(CCCC)CC

InChI:

InChI=1/C22H31N3O2/c1-3-5-15-24(4-2)16-10-14-23-21(26)18-25-17-9-13-20(25)22(27)19-11-7-6-8-12-19/h6-9,11-13,17H,3-5,10,14-16,18H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8722 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -3.59148	SlogP: 3.6138	Reactive groups: 0

Topological Properties
Globularity: 0.066203	Sterimol/B1: 2.67318	Sterimol/B2: 3.17288	Sterimol/B3: 5.4797
Sterimol/B4: 8.2101	Sterimol/L: 19.0258

Surface and Volume Properties
Accessible surface: 731.779	Positive charged surface: 493.2	Negative charged surface: 238.578	Volume: 389.5
Hydrophobic surface: 601.222	Hydrophilic surface: 130.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00991603
CHEMDIV-ZINC05142467