MMsINC Database Search


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MMsINC code: MMs03096050

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)c1ccc(cc1)C)Cc1cc(ccc1)C

InChI:

InChI=1/C23H23N3O2/c1-15-6-8-18(9-7-15)23(28)26-11-10-20-19(14-26)22(27)25-21(24-20)13-17-5-3-4-16(2)12-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.631 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.61744	SlogP: 3.17441	Reactive groups: 0

Topological Properties
Globularity: 0.0844026	Sterimol/B1: 3.40591	Sterimol/B2: 4.12847	Sterimol/B3: 4.58636
Sterimol/B4: 6.2742	Sterimol/L: 18.8042

Surface and Volume Properties
Accessible surface: 654.467	Positive charged surface: 426.609	Negative charged surface: 227.858	Volume: 366.75
Hydrophobic surface: 549.064	Hydrophilic surface: 105.403

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.