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MMsINC code: MMs01805134

Type: Neutral
Formula: C₂₃H₃₄N₄O₂

SMILES:

O(CC)c1cc2c3N=CN(CCCN(CCCC)CCCC)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C23H34N4O2/c1-4-7-12-26(13-8-5-2)14-9-15-27-17-24-21-19-16-18(29-6-3)10-11-20(19)25-22(21)23(27)28/h10-11,16-17,25H,4-9,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7727 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -4.99021	SlogP: 4.9745	Reactive groups: 0

Topological Properties
Globularity: 0.0435714	Sterimol/B1: 2.20748	Sterimol/B2: 2.62472	Sterimol/B3: 5.37137
Sterimol/B4: 10.7582	Sterimol/L: 22.2608

Surface and Volume Properties
Accessible surface: 768.963	Positive charged surface: 564.617	Negative charged surface: 199.236	Volume: 414.125
Hydrophobic surface: 593.175	Hydrophilic surface: 175.788

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: 0

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Ions/Tautomers related molecules

MMs01805135
IBS-ZINC02214568