MMsINC Database Search


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MMsINC code: MMs00896522

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(CC)c1ccccc1CNC(=O)CN1N2C(=NC(=O)C=C2C)c2c1cccc2

InChI:

InChI=1/C22H22N4O3/c1-3-29-19-11-7-4-8-16(19)13-23-21(28)14-25-18-10-6-5-9-17(18)22-24-20(27)12-15(2)26(22)25/h4-12H,3,13-14H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.202 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -4.90396	SlogP: 2.8957	Reactive groups: 0

Topological Properties
Globularity: 0.0362717	Sterimol/B1: 2.68412	Sterimol/B2: 3.12724	Sterimol/B3: 3.31825
Sterimol/B4: 9.02112	Sterimol/L: 16.589

Surface and Volume Properties
Accessible surface: 647.986	Positive charged surface: 391.41	Negative charged surface: 256.576	Volume: 373.5
Hydrophobic surface: 503.209	Hydrophilic surface: 144.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.