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MMsINC code: MMs01180126

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N(Cc1ncccc1)C(CCc1ccccc1)C)c1n(cnc1)C

InChI:

InChI=1/C21H24N4O/c1-17(11-12-18-8-4-3-5-9-18)25(15-19-10-6-7-13-23-19)21(26)20-14-22-16-24(20)2/h3-10,13-14,16-17H,11-12,15H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.059 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.0972	SlogP: 4.10437	Reactive groups: 0

Topological Properties
Globularity: 0.111157	Sterimol/B1: 2.00548	Sterimol/B2: 4.71625	Sterimol/B3: 5.60939
Sterimol/B4: 8.00072	Sterimol/L: 16.0819

Surface and Volume Properties
Accessible surface: 606.493	Positive charged surface: 409.963	Negative charged surface: 196.53	Volume: 353.875
Hydrophobic surface: 541.08	Hydrophilic surface: 65.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.