MMsINC Database Search


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MMsINC code: MMs01694622

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NC1CCCc2c1cccc2)c1n(cnc1)-c1ccccc1

InChI:

InChI=1/C20H19N3O/c24-20(19-13-21-14-23(19)16-9-2-1-3-10-16)22-18-12-6-8-15-7-4-5-11-17(15)18/h1-5,7,9-11,13-14,18H,6,8,12H2,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8786 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.67478	SlogP: 3.77517	Reactive groups: 0

Topological Properties
Globularity: 0.142743	Sterimol/B1: 3.24169	Sterimol/B2: 3.38555	Sterimol/B3: 5.13379
Sterimol/B4: 6.74674	Sterimol/L: 13.8754

Surface and Volume Properties
Accessible surface: 561.996	Positive charged surface: 366.135	Negative charged surface: 195.862	Volume: 314
Hydrophobic surface: 521.129	Hydrophilic surface: 40.867

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

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.