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MMsINC code: MMs00942590

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O=C1N(N=C(CC1)c1ccccc1)CC(=O)NCCCN1CCc2c(C1)cccc2

InChI:

InChI=1/C24H28N4O2/c29-23(18-28-24(30)12-11-22(26-28)20-8-2-1-3-9-20)25-14-6-15-27-16-13-19-7-4-5-10-21(19)17-27/h1-5,7-10H,6,11-18H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.313 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -4.09974	SlogP: 2.84407	Reactive groups: 0

Topological Properties
Globularity: 0.0280744	Sterimol/B1: 2.57275	Sterimol/B2: 2.82116	Sterimol/B3: 4.30496
Sterimol/B4: 8.07747	Sterimol/L: 23.0628

Surface and Volume Properties
Accessible surface: 741.447	Positive charged surface: 496.002	Negative charged surface: 245.445	Volume: 406.125
Hydrophobic surface: 641.705	Hydrophilic surface: 99.742

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

MMs00942591
CHEMDIV-ZINC04688143