MMsINC Database Search


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MMsINC code: MMs00447089

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)CC=C

InChI:

InChI=1/C18H19N3O2/c1-3-8-20-10-16(22)21-11(2)17-13(9-15(21)18(20)23)12-6-4-5-7-14(12)19-17/h3-7,11,15,19H,1,8-10H2,2H3/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2535 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.09057	SlogP: 2.10587	Reactive groups: 0

Topological Properties
Globularity: 0.0733109	Sterimol/B1: 2.13728	Sterimol/B2: 2.26353	Sterimol/B3: 5.2829
Sterimol/B4: 7.38327	Sterimol/L: 16.3002

Surface and Volume Properties
Accessible surface: 537.726	Positive charged surface: 329.48	Negative charged surface: 202.296	Volume: 298.125
Hydrophobic surface: 376.535	Hydrophilic surface: 161.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.