MMsINC Database Search


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MMsINC code: MMs03237490

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N1(CCC(c2c1cccc2)c1ccccc1)CC

InChI:

InChI=1/C17H19N/c1-2-18-13-12-15(14-8-4-3-5-9-14)16-10-6-7-11-17(16)18/h3-11,15H,2,12-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.767 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -3.6676	SlogP: 4.0485	Reactive groups: 0

Topological Properties
Globularity: 0.122665	Sterimol/B1: 2.82377	Sterimol/B2: 3.70675	Sterimol/B3: 4.09818
Sterimol/B4: 6.9382	Sterimol/L: 13.995

Surface and Volume Properties
Accessible surface: 469.04	Positive charged surface: 302.179	Negative charged surface: 166.861	Volume: 258.125
Hydrophobic surface: 434.358	Hydrophilic surface: 34.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.