MMsINC Database Search


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MMsINC code: MMs03492573

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O(CC)c1ccc(cc1)\C=N/c1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C24H23N3O/c1-3-28-22-12-9-19(10-13-22)16-25-21-11-14-24-23(15-21)26-18(2)27(24)17-20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3/b25-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.668 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.76111	SlogP: 5.80872	Reactive groups: 0

Topological Properties
Globularity: 0.145105	Sterimol/B1: 1.969	Sterimol/B2: 3.26432	Sterimol/B3: 4.60883
Sterimol/B4: 10.2833	Sterimol/L: 13.539

Surface and Volume Properties
Accessible surface: 607.988	Positive charged surface: 382.762	Negative charged surface: 225.226	Volume: 376.125
Hydrophobic surface: 511.711	Hydrophilic surface: 96.277

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.