MMsINC Database Search


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MMsINC code: MMs00414826

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C23H24N4O/c28-22(20-12-16-27(17-13-20)23-24-14-7-15-25-23)26-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-11,14-15,20-21H,12-13,16-17H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7545 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -4.83412	SlogP: 3.6943	Reactive groups: 0

Topological Properties
Globularity: 0.107007	Sterimol/B1: 2.47168	Sterimol/B2: 3.44047	Sterimol/B3: 5.10001
Sterimol/B4: 8.91269	Sterimol/L: 18.2206

Surface and Volume Properties
Accessible surface: 660.735	Positive charged surface: 446.008	Negative charged surface: 214.727	Volume: 372.5
Hydrophobic surface: 600.112	Hydrophilic surface: 60.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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.