MMsINC Database Search


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MMsINC code: MMs01725150

Type: Neutral
Formula: C₁₆H₂₁N₂+

SMILES:

[NH+](CCC(c1ccccc1)c1ncccc1)(C)C

InChI:

InChI=1/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9261 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -2.03242	SlogP: 1.7481	Reactive groups: 0

Topological Properties
Globularity: 0.16483	Sterimol/B1: 3.08351	Sterimol/B2: 3.63428	Sterimol/B3: 3.76261
Sterimol/B4: 8.5265	Sterimol/L: 12.8168

Surface and Volume Properties
Accessible surface: 512.466	Positive charged surface: 383.651	Negative charged surface: 128.815	Volume: 272.25
Hydrophobic surface: 446.47	Hydrophilic surface: 65.996

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

MMs01725151
FDA-ZINC00508068