MMsINC Database Search


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MMsINC code: MMs01700175

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1ccccc1N1CCCC1)c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.305 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.57612	SlogP: 4.0873	Reactive groups: 0

Topological Properties
Globularity: 0.0475241	Sterimol/B1: 2.92295	Sterimol/B2: 3.57745	Sterimol/B3: 3.91131
Sterimol/B4: 7.28599	Sterimol/L: 15.3413

Surface and Volume Properties
Accessible surface: 579.95	Positive charged surface: 370.712	Negative charged surface: 203.497	Volume: 315.625
Hydrophobic surface: 509.324	Hydrophilic surface: 70.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.