MMsINC Database Search


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MMsINC code: MMs01362369

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O\N=C\c1cn(nc1-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-13-8-9-15(10-14(13)2)18-16(11-19-22)12-21(20-18)17-6-4-3-5-7-17/h3-12,22H,1-2H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4142 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.70314	SlogP: 3.96424	Reactive groups: 0

Topological Properties
Globularity: 0.0333467	Sterimol/B1: 2.5894	Sterimol/B2: 3.90203	Sterimol/B3: 4.0513
Sterimol/B4: 6.82342	Sterimol/L: 16.1495

Surface and Volume Properties
Accessible surface: 548.595	Positive charged surface: 312.468	Negative charged surface: 236.127	Volume: 293.25
Hydrophobic surface: 439.614	Hydrophilic surface: 108.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.