MMsINC Database Search


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MMsINC code: MMs00909821

Type: Neutral
Formula: C₂₀H₂₇N

SMILES:

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

InChI:

InChI=1/C20H27N/c1-2-3-4-9-19-10-13-20(14-11-19,15-12-19)18-7-5-17(16-21)6-8-18/h5-8H,2-4,9-15H2,1H3/t19-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7803 kcal/mol

Physical Properties
Molecular Weight: 281.443 g/mol	logS: -8.18829	SlogP: 5.73058	Reactive groups: 0

Topological Properties
Globularity: 0.0547745	Sterimol/B1: 3.53525	Sterimol/B2: 3.6228	Sterimol/B3: 3.62594
Sterimol/B4: 4.90164	Sterimol/L: 19.2841

Surface and Volume Properties
Accessible surface: 556.949	Positive charged surface: 385.347	Negative charged surface: 171.602	Volume: 315.125
Hydrophobic surface: 454.338	Hydrophilic surface: 102.611

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.