MMsINC Database Search


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MMsINC code: MMs03048425

Type: Neutral
Formula: C₂₂H₂₉N

SMILES:

N1c2c(CC1c1ccc(cc1)C(C)(C)C)cc(cc2)CCCC

InChI:

InChI=1/C22H29N/c1-5-6-7-16-8-13-20-18(14-16)15-21(23-20)17-9-11-19(12-10-17)22(2,3)4/h8-14,21,23H,5-7,15H2,1-4H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8018 kcal/mol

Physical Properties
Molecular Weight: 307.481 g/mol	logS: -7.17227	SlogP: 6.13144	Reactive groups: 0

Topological Properties
Globularity: 0.0602954	Sterimol/B1: 3.06071	Sterimol/B2: 4.23372	Sterimol/B3: 4.29912
Sterimol/B4: 5.59461	Sterimol/L: 19.9802

Surface and Volume Properties
Accessible surface: 625.45	Positive charged surface: 434.926	Negative charged surface: 190.524	Volume: 346.25
Hydrophobic surface: 527.48	Hydrophilic surface: 97.97

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.