MMsINC Database Search


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MMsINC code: MMs00923171

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)CCCCC)ccc1

InChI:

InChI=1/C18H19N3O2/c1-2-3-4-10-16(22)20-14-8-5-7-13(12-14)18-21-17-15(23-18)9-6-11-19-17/h5-9,11-12H,2-4,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6888 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -7.10891	SlogP: 4.4086	Reactive groups: 0

Topological Properties
Globularity: 0.0143507	Sterimol/B1: 2.92279	Sterimol/B2: 3.00886	Sterimol/B3: 4.16882
Sterimol/B4: 8.35013	Sterimol/L: 18.118

Surface and Volume Properties
Accessible surface: 604.668	Positive charged surface: 412.03	Negative charged surface: 192.638	Volume: 305.75
Hydrophobic surface: 474.094	Hydrophilic surface: 130.574

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.