MMsINC Database Search


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MMsINC code: MMs00909823

Type: Neutral
Formula: C₁₈H₂₃N

SMILES:

N#Cc1ccc(cc1)C12CCC(CC1)(CC2)CCC

InChI:

InChI=1/C18H23N/c1-2-7-17-8-11-18(12-9-17,13-10-17)16-5-3-15(14-19)4-6-16/h3-6H,2,7-13H2,1H3/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9323 kcal/mol

Physical Properties
Molecular Weight: 253.389 g/mol	logS: -7.15785	SlogP: 4.95038	Reactive groups: 0

Topological Properties
Globularity: 0.0805421	Sterimol/B1: 3.36007	Sterimol/B2: 3.62358	Sterimol/B3: 3.62523
Sterimol/B4: 4.434	Sterimol/L: 16.9586

Surface and Volume Properties
Accessible surface: 489.48	Positive charged surface: 326.963	Negative charged surface: 162.517	Volume: 276.375
Hydrophobic surface: 388.368	Hydrophilic surface: 101.112

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.