MMsINC Database Search


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MMsINC code: MMs00610575

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)C(CC)C

InChI:

InChI=1/C18H19N3O/c1-3-12(2)18(22)19-14-10-8-13(9-11-14)17-20-15-6-4-5-7-16(15)21-17/h4-12H,3H2,1-2H3,(H,19,22)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4091 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.61845	SlogP: 4.2145	Reactive groups: 0

Topological Properties
Globularity: 0.0202405	Sterimol/B1: 2.5463	Sterimol/B2: 3.39509	Sterimol/B3: 4.04719
Sterimol/B4: 5.12446	Sterimol/L: 19.1159

Surface and Volume Properties
Accessible surface: 563.75	Positive charged surface: 343.333	Negative charged surface: 220.417	Volume: 293.625
Hydrophobic surface: 453.45	Hydrophilic surface: 110.3

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.