MMsINC Database Search


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MMsINC code: MMs01329741

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC(CCC)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C18H19N3O/c1-2-8-16(21-18(22)13-9-4-3-5-10-13)17-19-14-11-6-7-12-15(14)20-17/h3-7,9-12,16H,2,8H2,1H3,(H,19,20)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1743 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.59463	SlogP: 3.9296	Reactive groups: 0

Topological Properties
Globularity: 0.103784	Sterimol/B1: 2.1789	Sterimol/B2: 3.04963	Sterimol/B3: 4.77437
Sterimol/B4: 9.27605	Sterimol/L: 15.978

Surface and Volume Properties
Accessible surface: 566.523	Positive charged surface: 342.499	Negative charged surface: 224.024	Volume: 296.875
Hydrophobic surface: 480.261	Hydrophilic surface: 86.262

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.