MMsINC Database Search


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MMsINC code: MMs03118921

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

N1Cc2cc(ccc2NCC1Cc1ccccc1)C#N

InChI:

InChI=1/C17H17N3/c18-10-14-6-7-17-15(8-14)11-19-16(12-20-17)9-13-4-2-1-3-5-13/h1-8,16,19-20H,9,11-12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6099 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -3.25098	SlogP: 2.95105	Reactive groups: 0

Topological Properties
Globularity: 0.0665805	Sterimol/B1: 3.02232	Sterimol/B2: 3.68391	Sterimol/B3: 3.8298
Sterimol/B4: 5.68533	Sterimol/L: 15.4517

Surface and Volume Properties
Accessible surface: 511.909	Positive charged surface: 323.08	Negative charged surface: 188.829	Volume: 272.25
Hydrophobic surface: 382.296	Hydrophilic surface: 129.613

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

MMs03118922
PUBCHEM-ZINC04398319