MMsINC Database Search


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MMsINC code: MMs01071470

Type: Neutral
Formula: C₂₃H₂₂N₄O₄

SMILES:

O(C)c1cc(NC(=O)CN2N(C(=O)c3cccnc23)c2ccc(cc2)C)cc(OC)c1

InChI:

InChI=1/C23H22N4O4/c1-15-6-8-17(9-7-15)27-23(29)20-5-4-10-24-22(20)26(27)14-21(28)25-16-11-18(30-2)13-19(12-16)31-3/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)=164.364 kcal/mol

Physical Properties
Molecular Weight: 418.453 g/mol	logS: -4.82434	SlogP: 3.42772	Reactive groups: 0

Topological Properties
Globularity: 0.109027	Sterimol/B1: 1.969	Sterimol/B2: 3.46425	Sterimol/B3: 4.64229
Sterimol/B4: 12.7243	Sterimol/L: 15.2042

Surface and Volume Properties
Accessible surface: 707.822	Positive charged surface: 492.268	Negative charged surface: 215.554	Volume: 394.875
Hydrophobic surface: 596.106	Hydrophilic surface: 111.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.