MMsINC Database Search


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MMsINC code: MMs00695208

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N/N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C23H24N4O/c1-2-6-21(7-3-1)19-28-22-11-9-20(10-12-22)18-25-27-16-14-26(15-17-27)23-8-4-5-13-24-23/h1-13,18H,14-17,19H2/b25-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=226.85 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -4.00062	SlogP: 4.0831	Reactive groups: 0

Topological Properties
Globularity: 0.0549004	Sterimol/B1: 2.86425	Sterimol/B2: 3.31541	Sterimol/B3: 3.85792
Sterimol/B4: 8.81767	Sterimol/L: 19.1058

Surface and Volume Properties
Accessible surface: 674.316	Positive charged surface: 459.598	Negative charged surface: 214.718	Volume: 377.25
Hydrophobic surface: 607.162	Hydrophilic surface: 67.154

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.