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MMsINC code: MMs01810883

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C(NCCN1CCN(CC1)C(=O)\C=C\c1ccccc1)c1ncccc1

InChI:

InChI=1/C21H24N4O2/c26-20(10-9-18-6-2-1-3-7-18)25-16-14-24(15-17-25)13-12-23-21(27)19-8-4-5-11-22-19/h1-11H,12-17H2,(H,23,27)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.888 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -2.81282	SlogP: 1.669	Reactive groups: 0

Topological Properties
Globularity: 0.0218045	Sterimol/B1: 2.79094	Sterimol/B2: 3.0404	Sterimol/B3: 3.91873
Sterimol/B4: 6.42114	Sterimol/L: 22.7604

Surface and Volume Properties
Accessible surface: 679.04	Positive charged surface: 450.167	Negative charged surface: 228.874	Volume: 365.625
Hydrophobic surface: 578.859	Hydrophilic surface: 100.181

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

MMs01810884
IBS-ZINC02232752