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MMsINC code: MMs00764752

Type: Neutral
Formula: C₂₄H₂₈N₄O₃

SMILES:

O1CCN(CC1)CCNC(=O)CCN1N=C(c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H28N4O3/c1-18-6-8-19(9-7-18)23-20-4-2-3-5-21(20)24(30)28(26-23)12-10-22(29)25-11-13-27-14-16-31-17-15-27/h2-9H,10-17H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.264 kcal/mol

Physical Properties
Molecular Weight: 420.513 g/mol	logS: -4.57114	SlogP: 2.04172	Reactive groups: 0

Topological Properties
Globularity: 0.0275325	Sterimol/B1: 2.39252	Sterimol/B2: 3.55346	Sterimol/B3: 3.66841
Sterimol/B4: 10.8762	Sterimol/L: 20.7388

Surface and Volume Properties
Accessible surface: 750.008	Positive charged surface: 528.315	Negative charged surface: 221.693	Volume: 415
Hydrophobic surface: 644.066	Hydrophilic surface: 105.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00764753
CHEMBRIDGE-ZINC04178270