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MMsINC code: MMs01800149

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O=C(N1CCN(CC1)CCNC(=O)c1ncccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H28N4O2/c1-17(2)18-6-8-19(9-7-18)22(28)26-15-13-25(14-16-26)12-11-24-21(27)20-5-3-4-10-23-20/h3-10,17H,11-16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.932 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.81136	SlogP: 2.3928	Reactive groups: 0

Topological Properties
Globularity: 0.0375142	Sterimol/B1: 2.32035	Sterimol/B2: 3.1967	Sterimol/B3: 3.86184
Sterimol/B4: 9.0456	Sterimol/L: 21.182

Surface and Volume Properties
Accessible surface: 700.346	Positive charged surface: 499.554	Negative charged surface: 200.792	Volume: 386.75
Hydrophobic surface: 563.205	Hydrophilic surface: 137.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01800150
IBS-ZINC02199988