MMsINC Database Search


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MMsINC code: MMs02794736

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1cnc(Nc2cc(C)c(cc2)C)cc1-c1ccccc1

InChI:

InChI=1/C18H17N3/c1-13-8-9-16(10-14(13)2)21-18-11-17(19-12-20-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0988 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.56234	SlogP: 4.50404	Reactive groups: 0

Topological Properties
Globularity: 0.0177923	Sterimol/B1: 2.55072	Sterimol/B2: 3.51459	Sterimol/B3: 3.61022
Sterimol/B4: 5.18372	Sterimol/L: 17.5075

Surface and Volume Properties
Accessible surface: 534.806	Positive charged surface: 324.726	Negative charged surface: 205.073	Volume: 282.625
Hydrophobic surface: 462.053	Hydrophilic surface: 72.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.