MMsINC Database Search


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MMsINC code: MMs03052216

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O(Cc1ccccc1)c1ccc(-n2nc(c3CCNc23)-c2cccnc2)cc1

InChI:

InChI=1/C23H20N4O/c1-2-5-17(6-3-1)16-28-20-10-8-19(9-11-20)27-23-21(12-14-25-23)22(26-27)18-7-4-13-24-15-18/h1-11,13,15,25H,12,14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.759 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -4.7857	SlogP: 4.74767	Reactive groups: 0

Topological Properties
Globularity: 0.0282799	Sterimol/B1: 3.13046	Sterimol/B2: 3.47358	Sterimol/B3: 4.659
Sterimol/B4: 6.53092	Sterimol/L: 21.2584

Surface and Volume Properties
Accessible surface: 673.864	Positive charged surface: 435.164	Negative charged surface: 238.7	Volume: 366.125
Hydrophobic surface: 594.89	Hydrophilic surface: 78.974

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: 0

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Ions/Tautomers related molecules: no related molecules available.