MMsINC Database Search


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MMsINC code: MMs01074338

Type: Neutral
Formula: C₁₆H₁₉N₂+

SMILES:

[NH2+](C(CC=C)c1ccncc1)Cc1ccccc1

InChI:

InChI=1/C16H18N2/c1-2-6-16(15-9-11-17-12-10-15)18-13-14-7-4-3-5-8-14/h2-5,7-12,16,18H,1,6,13H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5307 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -2.30235	SlogP: 2.8243	Reactive groups: 0

Topological Properties
Globularity: 0.15228	Sterimol/B1: 2.4331	Sterimol/B2: 3.39509	Sterimol/B3: 3.77982
Sterimol/B4: 8.91891	Sterimol/L: 13.1867

Surface and Volume Properties
Accessible surface: 515.584	Positive charged surface: 342.63	Negative charged surface: 172.954	Volume: 268.25
Hydrophobic surface: 439.966	Hydrophilic surface: 75.618

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

MMs01074339
CHEMSTAR-ZINC00274824