MMsINC Database Search


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MMsINC code: MMs03781215

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2c(cc(cc2)C)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.441 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -3.71635	SlogP: 3.65402	Reactive groups: 0

Topological Properties
Globularity: 0.0916074	Sterimol/B1: 3.39147	Sterimol/B2: 3.98483	Sterimol/B3: 5.4466
Sterimol/B4: 5.50942	Sterimol/L: 18.6838

Surface and Volume Properties
Accessible surface: 690.251	Positive charged surface: 474.652	Negative charged surface: 210.081	Volume: 378.75
Hydrophobic surface: 579.667	Hydrophilic surface: 110.584

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.