MMsINC Database Search


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MMsINC code: MMs01004680

Type: Neutral
Formula: C₂₂H₂₁N₅O₃

SMILES:

O=C1N(c2cc(cc(c2)C)C)C(=O)N(c2c1cccc2)CC(=O)Nc1n[nH]c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.137 kcal/mol

Physical Properties
Molecular Weight: 403.442 g/mol	logS: -5.55474	SlogP: 3.56046	Reactive groups: 0

Topological Properties
Globularity: 0.140711	Sterimol/B1: 2.29965	Sterimol/B2: 2.38258	Sterimol/B3: 5.89194
Sterimol/B4: 10.4487	Sterimol/L: 16.9401

Surface and Volume Properties
Accessible surface: 686.256	Positive charged surface: 412.444	Negative charged surface: 273.812	Volume: 376.75
Hydrophobic surface: 507.702	Hydrophilic surface: 178.554

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.