MMsINC Database Search


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MMsINC code: MMs00107119

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

n12c3C(=NC=C1)CCCc3c1cc(ccc12)C(C)C

InChI:

InChI=1/C17H18N2/c1-11(2)12-6-7-16-14(10-12)13-4-3-5-15-17(13)19(16)9-8-18-15/h6-11H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3484 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.08147	SlogP: 4.33187	Reactive groups: 0

Topological Properties
Globularity: 0.0601644	Sterimol/B1: 2.39682	Sterimol/B2: 4.3151	Sterimol/B3: 4.84745
Sterimol/B4: 5.34681	Sterimol/L: 13.6288

Surface and Volume Properties
Accessible surface: 482.2	Positive charged surface: 328.031	Negative charged surface: 148.167	Volume: 260.25
Hydrophobic surface: 415.929	Hydrophilic surface: 66.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.