MMsINC Database Search


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MMsINC code: MMs00959053

Type: Neutral
Formula: C₂₂H₂₁N₅O₃

SMILES:

O=C1N(c2ccc(cc2)CC)C(=O)N(c2c1cccc2)CC(=O)Nc1n[nH]c(c1)C

InChI:

InChI=1/C22H21N5O3/c1-3-15-8-10-16(11-9-15)27-21(29)17-6-4-5-7-18(17)26(22(27)30)13-20(28)23-19-12-14(2)24-25-19/h4-12H,3,13H2,1-2H3,(H2,23,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3391 kcal/mol

Physical Properties
Molecular Weight: 403.442 g/mol	logS: -5.59604	SlogP: 3.50599	Reactive groups: 0

Topological Properties
Globularity: 0.104536	Sterimol/B1: 2.85897	Sterimol/B2: 3.70722	Sterimol/B3: 4.63611
Sterimol/B4: 10.2621	Sterimol/L: 16.8

Surface and Volume Properties
Accessible surface: 690.621	Positive charged surface: 416.324	Negative charged surface: 274.297	Volume: 373.25
Hydrophobic surface: 490.724	Hydrophilic surface: 199.897

Pharmacophoric Properties
Hydrogen bond donors: 3	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.