MMsINC Database Search


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MMsINC code: MMs02794728

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1cnc(N(Cc2ccccc2)C)cc1-c1ccccc1

InChI:

InChI=1/C18H17N3/c1-21(13-15-8-4-2-5-9-15)18-12-17(19-14-20-18)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3395 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -4.68949	SlogP: 4.0464	Reactive groups: 0

Topological Properties
Globularity: 0.0788171	Sterimol/B1: 2.07872	Sterimol/B2: 3.20444	Sterimol/B3: 4.47156
Sterimol/B4: 6.99867	Sterimol/L: 15.6465

Surface and Volume Properties
Accessible surface: 522.622	Positive charged surface: 333.324	Negative charged surface: 184.028	Volume: 286
Hydrophobic surface: 463.791	Hydrophilic surface: 58.831

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.