MMsINC Database Search


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MMsINC code: MMs01772053

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=N\N1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.958 kcal/mol

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

Topological Properties
Globularity: 0.0319768	Sterimol/B1: 3.06454	Sterimol/B2: 3.68896	Sterimol/B3: 3.85235
Sterimol/B4: 7.61875	Sterimol/L: 21.8833

Surface and Volume Properties
Accessible surface: 701.322	Positive charged surface: 473.178	Negative charged surface: 228.144	Volume: 379.625
Hydrophobic surface: 650.413	Hydrophilic surface: 50.909

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.