MMsINC Database Search


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MMsINC code: MMs01175451

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O(C)c1cc(NC(=O)N2Cc3c(nc(nc3N(C)C)-c3ccccc3)CC2)ccc1

InChI:

InChI=1/C23H25N5O2/c1-27(2)22-19-15-28(23(29)24-17-10-7-11-18(14-17)30-3)13-12-20(19)25-21(26-22)16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.554 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -5.30446	SlogP: 4.07477	Reactive groups: 0

Topological Properties
Globularity: 0.100649	Sterimol/B1: 2.2661	Sterimol/B2: 2.78862	Sterimol/B3: 6.77622
Sterimol/B4: 7.70902	Sterimol/L: 19.7269

Surface and Volume Properties
Accessible surface: 702.808	Positive charged surface: 504.302	Negative charged surface: 193.254	Volume: 393.125
Hydrophobic surface: 639.637	Hydrophilic surface: 63.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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.