MMsINC Database Search


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MMsINC code: MMs01180900

Type: Neutral
Formula: C₁₈H₁₉N₂+

SMILES:

[NH2+](C(C)c1ccccc1)Cc1cc2c(nc1)cccc2

InChI:

InChI=1/C18H18N2/c1-14(16-7-3-2-4-8-16)19-12-15-11-17-9-5-6-10-18(17)20-13-15/h2-11,13-14,19H,12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2225 kcal/mol

Physical Properties
Molecular Weight: 263.364 g/mol	logS: -3.78464	SlogP: 3.4213	Reactive groups: 0

Topological Properties
Globularity: 0.0917543	Sterimol/B1: 2.27292	Sterimol/B2: 3.43315	Sterimol/B3: 4.39754
Sterimol/B4: 6.83983	Sterimol/L: 15.5096

Surface and Volume Properties
Accessible surface: 534.643	Positive charged surface: 332.911	Negative charged surface: 196.577	Volume: 284.625
Hydrophobic surface: 476.673	Hydrophilic surface: 57.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01180901
COMGENEX-ZINC06682752