MMsINC Database Search


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MMsINC code: MMs00746172

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)CCCC)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0953 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -6.75416	SlogP: 4.32692	Reactive groups: 0

Topological Properties
Globularity: 0.015408	Sterimol/B1: 2.55618	Sterimol/B2: 2.76011	Sterimol/B3: 3.17199
Sterimol/B4: 9.90149	Sterimol/L: 17.0465

Surface and Volume Properties
Accessible surface: 594.884	Positive charged surface: 401.146	Negative charged surface: 193.738	Volume: 304.25
Hydrophobic surface: 476.794	Hydrophilic surface: 118.09

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.