MMsINC Database Search


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MMsINC code: MMs01326182

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O=C(N(C(=O)c1cc(N(C)C)ccc1)c1ncccn1)c1cc(N(C)C)ccc1

InChI:

InChI=1/C22H23N5O2/c1-25(2)18-10-5-8-16(14-18)20(28)27(22-23-12-7-13-24-22)21(29)17-9-6-11-19(15-17)26(3)4/h5-15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.888 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.76351	SlogP: 3.0958	Reactive groups: 0

Topological Properties
Globularity: 0.165207	Sterimol/B1: 3.21945	Sterimol/B2: 4.01201	Sterimol/B3: 5.55984
Sterimol/B4: 6.79581	Sterimol/L: 16.4503

Surface and Volume Properties
Accessible surface: 645.078	Positive charged surface: 480.551	Negative charged surface: 164.526	Volume: 378.125
Hydrophobic surface: 585.144	Hydrophilic surface: 59.934

Pharmacophoric Properties
Hydrogen bond donors: 0	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.