MMsINC Database Search


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MMsINC code: MMs01147666

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(NCc1ccccc1)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C18H23N5O/c1-13-20-16-9-10-23(12-15(16)17(21-13)22(2)3)18(24)19-11-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1381 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -2.50475	SlogP: 2.65169	Reactive groups: 0

Topological Properties
Globularity: 0.124956	Sterimol/B1: 2.54677	Sterimol/B2: 4.65449	Sterimol/B3: 5.6941
Sterimol/B4: 6.19306	Sterimol/L: 15.4667

Surface and Volume Properties
Accessible surface: 610.558	Positive charged surface: 456.67	Negative charged surface: 153.888	Volume: 326.125
Hydrophobic surface: 543.365	Hydrophilic surface: 67.193

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.