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MMsINC code: MMs01141073

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NCCN1CCCC1)-c1ccccc1

InChI:

InChI=1/C23H26N4O2/c1-29-20-11-9-18(10-12-20)21-17-22(27(25-21)19-7-3-2-4-8-19)23(28)24-13-16-26-14-5-6-15-26/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8993 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.73367	SlogP: 3.3735	Reactive groups: 0

Topological Properties
Globularity: 0.0238758	Sterimol/B1: 1.98089	Sterimol/B2: 2.94819	Sterimol/B3: 3.31432
Sterimol/B4: 12.8699	Sterimol/L: 18.9129

Surface and Volume Properties
Accessible surface: 717.331	Positive charged surface: 497.555	Negative charged surface: 219.776	Volume: 390.125
Hydrophobic surface: 654.738	Hydrophilic surface: 62.593

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

MMs01141074
COMGENEX-ZINC04462262