MMsINC Database Search


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MMsINC code: MMs01005967

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O=C(C)c1cc(NC(=O)CCC=2C(=Nc3n(nc4ncccc34)C=2C)C)ccc1

InChI:

InChI=1/C22H21N5O2/c1-13-18(9-10-20(29)25-17-7-4-6-16(12-17)15(3)28)14(2)27-22(24-13)19-8-5-11-23-21(19)26-27/h4-8,11-12H,9-10H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.057 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -5.12449	SlogP: 4.3898	Reactive groups: 0

Topological Properties
Globularity: 0.040731	Sterimol/B1: 2.41938	Sterimol/B2: 2.90773	Sterimol/B3: 4.78602
Sterimol/B4: 6.79667	Sterimol/L: 21.0191

Surface and Volume Properties
Accessible surface: 666.223	Positive charged surface: 390.39	Negative charged surface: 270.349	Volume: 369.625
Hydrophobic surface: 520.58	Hydrophilic surface: 145.643

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.