MMsINC Database Search


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MMsINC code: MMs00904344

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1924 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.37661	SlogP: 5.14716	Reactive groups: 0

Topological Properties
Globularity: 0.0483617	Sterimol/B1: 2.47607	Sterimol/B2: 4.03207	Sterimol/B3: 4.06576
Sterimol/B4: 7.97142	Sterimol/L: 19.5312

Surface and Volume Properties
Accessible surface: 695.339	Positive charged surface: 407.232	Negative charged surface: 288.108	Volume: 376.625
Hydrophobic surface: 620.773	Hydrophilic surface: 74.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.