MMsINC Database Search


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MMsINC code: MMs01530436

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(N1CC(CCC1)C)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C14H17N3O/c1-10-3-2-6-17(8-10)14(18)11-4-5-12-13(7-11)16-9-15-12/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.168 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.80064	SlogP: 2.435	Reactive groups: 0

Topological Properties
Globularity: 0.109843	Sterimol/B1: 1.969	Sterimol/B2: 2.50716	Sterimol/B3: 4.28565
Sterimol/B4: 7.2473	Sterimol/L: 13.2359

Surface and Volume Properties
Accessible surface: 466.435	Positive charged surface: 334.373	Negative charged surface: 132.062	Volume: 241.625
Hydrophobic surface: 357.483	Hydrophilic surface: 108.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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.