MMsINC Database Search


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MMsINC code: MMs03048905

Type: Neutral
Formula: C₂₀H₂₅N

SMILES:

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

InChI:

InChI=1/C20H25N/c1-5-14-6-8-15(9-7-14)19-13-16-12-17(20(2,3)4)10-11-18(16)21-19/h6-12,19,21H,5,13H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7838 kcal/mol

Physical Properties
Molecular Weight: 279.427 g/mol	logS: -6.14183	SlogP: 5.35124	Reactive groups: 0

Topological Properties
Globularity: 0.0888564	Sterimol/B1: 2.14737	Sterimol/B2: 3.5099	Sterimol/B3: 4.32334
Sterimol/B4: 6.4523	Sterimol/L: 16.3997

Surface and Volume Properties
Accessible surface: 564.427	Positive charged surface: 381.203	Negative charged surface: 183.223	Volume: 310.625
Hydrophobic surface: 466.504	Hydrophilic surface: 97.923

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.