MMsINC Database Search


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MMsINC code: MMs03716785

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)-c1c(CCC)c(nc(N)c1C#N)C)C

InChI:

InChI=1/C18H19N3O2/c1-4-5-14-11(2)21-17(20)15(10-19)16(14)12-6-8-13(9-7-12)18(22)23-3/h6-9H,4-5H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4786 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.82222	SlogP: 3.24997	Reactive groups: 0

Topological Properties
Globularity: 0.0868503	Sterimol/B1: 2.10567	Sterimol/B2: 2.91734	Sterimol/B3: 4.3147
Sterimol/B4: 9.86215	Sterimol/L: 15.3104

Surface and Volume Properties
Accessible surface: 563.499	Positive charged surface: 377.884	Negative charged surface: 184.217	Volume: 305.5
Hydrophobic surface: 363.894	Hydrophilic surface: 199.605

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.