MMsINC Database Search


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MMsINC code: MMs03463357

Type: Neutral
Formula: C₂₂H₂₅N₅O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2cc(ccc2c1)C=O

InChI:

InChI=1/C22H25N5O2/c1-15(2)24-18-4-3-7-23-21(18)26-8-10-27(11-9-26)22(29)20-13-17-6-5-16(14-28)12-19(17)25-20/h3-7,12-15,24-25H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.841 kcal/mol

Physical Properties
Molecular Weight: 391.475 g/mol	logS: -3.24854	SlogP: 3.1581	Reactive groups: 1

Topological Properties
Globularity: 0.101022	Sterimol/B1: 2.12986	Sterimol/B2: 3.42264	Sterimol/B3: 6.36951
Sterimol/B4: 6.92981	Sterimol/L: 17.9052

Surface and Volume Properties
Accessible surface: 681.507	Positive charged surface: 465.66	Negative charged surface: 210.866	Volume: 382.625
Hydrophobic surface: 512.077	Hydrophilic surface: 169.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.