MMsINC Database Search


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MMsINC code: MMs03048422

Type: Neutral
Formula: C₂₁H₂₇N

SMILES:

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

InChI:

InChI=1/C21H27N/c1-4-5-6-16-7-12-20-19(13-16)14-21(22-20)18-10-8-17(9-11-18)15(2)3/h7-13,15,21-22H,4-6,14H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5297 kcal/mol

Physical Properties
Molecular Weight: 293.454 g/mol	logS: -6.65705	SlogP: 5.95734	Reactive groups: 0

Topological Properties
Globularity: 0.0720074	Sterimol/B1: 1.969	Sterimol/B2: 3.46605	Sterimol/B3: 4.45405
Sterimol/B4: 7.77218	Sterimol/L: 17.2188

Surface and Volume Properties
Accessible surface: 611.368	Positive charged surface: 425.681	Negative charged surface: 185.687	Volume: 331.25
Hydrophobic surface: 523.95	Hydrophilic surface: 87.418

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.