MMsINC Database Search


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MMsINC code: MMs03331003

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCCCn1ccnc1)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H22N4O/c1-17-7-9-18(10-8-17)22-15-20(19-5-2-3-6-21(19)26-22)23(28)25-11-4-13-27-14-12-24-16-27/h2-3,5-10,12,14-16H,4,11,13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6196 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.48299	SlogP: 4.49322	Reactive groups: 0

Topological Properties
Globularity: 0.0223771	Sterimol/B1: 2.09679	Sterimol/B2: 3.47155	Sterimol/B3: 3.72466
Sterimol/B4: 12.9682	Sterimol/L: 16.6796

Surface and Volume Properties
Accessible surface: 682.552	Positive charged surface: 431.811	Negative charged surface: 240.12	Volume: 371.75
Hydrophobic surface: 592.702	Hydrophilic surface: 89.85

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.