MMsINC Database Search


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MMsINC code: MMs03132701

Type: Neutral
Formula: C₂₂H₂₉N

SMILES:

n1(c2c(cc(cc2)C(C)(C)C)c2cc(ccc12)C(C)(C)C)CC

InChI:

InChI=1/C22H29N/c1-8-23-19-11-9-15(21(2,3)4)13-17(19)18-14-16(22(5,6)7)10-12-20(18)23/h9-14H,8H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5591 kcal/mol

Physical Properties
Molecular Weight: 307.481 g/mol	logS: -7.78184	SlogP: 6.6758	Reactive groups: 0

Topological Properties
Globularity: 0.0735886	Sterimol/B1: 2.56916	Sterimol/B2: 2.81662	Sterimol/B3: 4.40869
Sterimol/B4: 9.27368	Sterimol/L: 15.4111

Surface and Volume Properties
Accessible surface: 590.805	Positive charged surface: 381.634	Negative charged surface: 197.518	Volume: 345.5
Hydrophobic surface: 467.124	Hydrophilic surface: 123.681

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