MMsINC Database Search


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MMsINC code: MMs03055019

Type: Neutral
Formula: C₁₉H₂₃N

SMILES:

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

InChI:

InChI=1/C19H23N/c1-13-5-10-17-15(11-13)12-18(20-17)14-6-8-16(9-7-14)19(2,3)4/h5-11,18,20H,12H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8839 kcal/mol

Physical Properties
Molecular Weight: 265.4 g/mol	logS: -5.62661	SlogP: 5.09729	Reactive groups: 0

Topological Properties
Globularity: 0.0920464	Sterimol/B1: 2.67559	Sterimol/B2: 2.83585	Sterimol/B3: 5.34323
Sterimol/B4: 5.67008	Sterimol/L: 16.2877

Surface and Volume Properties
Accessible surface: 539.611	Positive charged surface: 354.121	Negative charged surface: 185.49	Volume: 293.625
Hydrophobic surface: 464.649	Hydrophilic surface: 74.962

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.