MMsINC Database Search


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MMsINC code: MMs01062652

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1ncccc1)c1cc2nc(n(c2cc1)-c1ccc(cc1C)C)C

InChI:

InChI=1/C23H22N4O/c1-15-7-9-21(16(2)12-15)27-17(3)26-20-13-18(8-10-22(20)27)23(28)25-14-19-6-4-5-11-24-19/h4-13H,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.509 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.95794	SlogP: 4.54216	Reactive groups: 0

Topological Properties
Globularity: 0.0635258	Sterimol/B1: 2.40686	Sterimol/B2: 3.58592	Sterimol/B3: 4.8347
Sterimol/B4: 8.71527	Sterimol/L: 17.7689

Surface and Volume Properties
Accessible surface: 669.869	Positive charged surface: 415.055	Negative charged surface: 254.814	Volume: 372.125
Hydrophobic surface: 585.184	Hydrophilic surface: 84.685

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.