MMsINC Database Search


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MMsINC code: MMs02437920

Type: Neutral
Formula: C₂₀H₂₃N₂+

SMILES:

[NH+]1(CCc2c([nH]c3c2cccc3)C1Cc1ccccc1C)C

InChI:

InChI=1/C20H22N2/c1-14-7-3-4-8-15(14)13-19-20-17(11-12-22(19)2)16-9-5-6-10-18(16)21-20/h3-10,19,21H,11-13H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5359 kcal/mol

Physical Properties
Molecular Weight: 291.418 g/mol	logS: -4.16192	SlogP: 2.92636	Reactive groups: 0

Topological Properties
Globularity: 0.188358	Sterimol/B1: 2.22175	Sterimol/B2: 4.77068	Sterimol/B3: 6.16236
Sterimol/B4: 7.73485	Sterimol/L: 12.781

Surface and Volume Properties
Accessible surface: 538.535	Positive charged surface: 371.47	Negative charged surface: 162.281	Volume: 313.125
Hydrophobic surface: 498.062	Hydrophilic surface: 40.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02437921
NCID-ZINC05082125