MMsINC Database Search


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MMsINC code: MMs00355588

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O\N=C\1/CC(Cc2nc(c3[nH]c4c(c3c/12)cccc4)C)(C)C

InChI:

InChI=1/C18H19N3O/c1-10-17-15(11-6-4-5-7-12(11)20-17)16-13(19-10)8-18(2,3)9-14(16)21-22/h4-7,20,22H,8-9H2,1-3H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.951 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.14776	SlogP: 4.17519	Reactive groups: 0

Topological Properties
Globularity: 0.062299	Sterimol/B1: 2.15499	Sterimol/B2: 3.25783	Sterimol/B3: 3.57727
Sterimol/B4: 9.66629	Sterimol/L: 13.8317

Surface and Volume Properties
Accessible surface: 515.217	Positive charged surface: 318.132	Negative charged surface: 185.526	Volume: 289.125
Hydrophobic surface: 400.787	Hydrophilic surface: 114.43

Pharmacophoric Properties
Hydrogen bond donors: 2	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.