MMsINC Database Search


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MMsINC code: MMs00523896

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N4O/c28-22(26-14-16-27(17-15-26)23-24-12-7-13-25-23)18-21(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,21H,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.216 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -4.38606	SlogP: 3.3474	Reactive groups: 0

Topological Properties
Globularity: 0.123095	Sterimol/B1: 2.43852	Sterimol/B2: 3.07087	Sterimol/B3: 6.06596
Sterimol/B4: 8.31773	Sterimol/L: 17.7583

Surface and Volume Properties
Accessible surface: 659.029	Positive charged surface: 467.438	Negative charged surface: 191.591	Volume: 373.25
Hydrophobic surface: 609.741	Hydrophilic surface: 49.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.