MMsINC Database Search


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MMsINC code: MMs03237002

Type: Neutral
Formula: C₂₀H₂₁N

SMILES:

[nH]1c-2c(CCc3c-2cccc3)c2cc(ccc12)CCCC

InChI:

InChI=1/C20H21N/c1-2-3-6-14-9-12-19-18(13-14)17-11-10-15-7-4-5-8-16(15)20(17)21-19/h4-5,7-9,12-13,21H,2-3,6,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3371 kcal/mol

Physical Properties
Molecular Weight: 275.395 g/mol	logS: -6.62189	SlogP: 5.27601	Reactive groups: 0

Topological Properties
Globularity: 0.0358637	Sterimol/B1: 2.22819	Sterimol/B2: 3.38786	Sterimol/B3: 4.50052
Sterimol/B4: 6.24499	Sterimol/L: 17.7735

Surface and Volume Properties
Accessible surface: 547.541	Positive charged surface: 358.725	Negative charged surface: 183.354	Volume: 295.625
Hydrophobic surface: 500.449	Hydrophilic surface: 47.092

Pharmacophoric Properties
Hydrogen bond donors: 1	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.