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MMsINC code: MMs00905757

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O1CCN(CC1)CCNC(=O)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C23H28N4O2/c1-16-12-17(2)14-20(13-16)27-18(3)25-21-15-19(4-5-22(21)27)23(28)24-6-7-26-8-10-29-11-9-26/h4-5,12-15H,6-11H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.27 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -4.79808	SlogP: 3.01276	Reactive groups: 0

Topological Properties
Globularity: 0.0447416	Sterimol/B1: 2.30659	Sterimol/B2: 2.43159	Sterimol/B3: 6.64807
Sterimol/B4: 8.49861	Sterimol/L: 20.5398

Surface and Volume Properties
Accessible surface: 719.148	Positive charged surface: 509.352	Negative charged surface: 209.797	Volume: 395.875
Hydrophobic surface: 635.45	Hydrophilic surface: 83.698

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

MMs00905758
CHEMDIV-ZINC03032196