MMsINC Database Search


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MMsINC code: MMs00733958

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(CCn1c2cc(C)c(cc2nc1)C)c1ccccc1C#N

InChI:

InChI=1/C18H17N3O/c1-13-9-16-17(10-14(13)2)21(12-20-16)7-8-22-18-6-4-3-5-15(18)11-19/h3-6,9-10,12H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4006 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.84208	SlogP: 3.87022	Reactive groups: 0

Topological Properties
Globularity: 0.0994175	Sterimol/B1: 3.50478	Sterimol/B2: 3.73204	Sterimol/B3: 5.58767
Sterimol/B4: 6.30253	Sterimol/L: 16.1445

Surface and Volume Properties
Accessible surface: 568.219	Positive charged surface: 343.537	Negative charged surface: 224.682	Volume: 293.25
Hydrophobic surface: 459.716	Hydrophilic surface: 108.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.