MMsINC Database Search


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MMsINC code: MMs03779490

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2c(cccc2)c1C

InChI:

InChI=1/C22H27N5O/c1-15(2)24-19-9-6-10-23-21(19)26-11-13-27(14-12-26)22(28)20-16(3)17-7-4-5-8-18(17)25-20/h4-10,15,24-25H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.218 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -3.4029	SlogP: 3.65402	Reactive groups: 0

Topological Properties
Globularity: 0.124272	Sterimol/B1: 2.87984	Sterimol/B2: 3.40519	Sterimol/B3: 5.63732
Sterimol/B4: 7.79177	Sterimol/L: 16.4896

Surface and Volume Properties
Accessible surface: 669.177	Positive charged surface: 457.663	Negative charged surface: 207.188	Volume: 381.5
Hydrophobic surface: 556.254	Hydrophilic surface: 112.923

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