MMsINC Database Search


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MMsINC code: MMs01139250

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(Nc1ccccc1C)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H25N5O/c1-16-9-7-8-12-19(16)25-23(29)28-14-13-20-18(15-28)22(27(2)3)26-21(24-20)17-10-5-4-6-11-17/h4-12H,13-15H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.311 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.41455	SlogP: 4.37459	Reactive groups: 0

Topological Properties
Globularity: 0.0552332	Sterimol/B1: 3.1106	Sterimol/B2: 3.38513	Sterimol/B3: 4.24149
Sterimol/B4: 8.59364	Sterimol/L: 19.174

Surface and Volume Properties
Accessible surface: 671.8	Positive charged surface: 461.9	Negative charged surface: 204.714	Volume: 385.125
Hydrophobic surface: 623.819	Hydrophilic surface: 47.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.