MMsINC Database Search


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MMsINC code: MMs00968766

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O/c1-12-9-13(2)11-14(10-12)19-18(22)8-7-17-20-15-5-3-4-6-16(15)21-17/h3-6,9-11H,7-8H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5651 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.49762	SlogP: 3.75101	Reactive groups: 0

Topological Properties
Globularity: 0.0138095	Sterimol/B1: 2.38289	Sterimol/B2: 2.58587	Sterimol/B3: 3.28917
Sterimol/B4: 6.95537	Sterimol/L: 18.6415

Surface and Volume Properties
Accessible surface: 575.86	Positive charged surface: 373.116	Negative charged surface: 202.744	Volume: 296.875
Hydrophobic surface: 493.502	Hydrophilic surface: 82.358

Pharmacophoric Properties
Hydrogen bond donors: 3	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.