MMsINC Database Search


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MMsINC code: MMs01160376

Type: Neutral
Formula: C₁₆H₂₂N₃+

SMILES:

[NH2+](Cc1ccc(N(C)C)cc1)CCc1ncccc1

InChI:

InChI=1/C16H21N3/c1-19(2)16-8-6-14(7-9-16)13-17-12-10-15-5-3-4-11-18-15/h3-9,11,17H,10,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0881 kcal/mol

Physical Properties
Molecular Weight: 256.373 g/mol	logS: -1.75255	SlogP: 1.72007	Reactive groups: 0

Topological Properties
Globularity: 0.0522784	Sterimol/B1: 2.47217	Sterimol/B2: 3.40038	Sterimol/B3: 4.23438
Sterimol/B4: 4.84639	Sterimol/L: 18.6738

Surface and Volume Properties
Accessible surface: 552.577	Positive charged surface: 439.15	Negative charged surface: 113.428	Volume: 282.75
Hydrophobic surface: 517.672	Hydrophilic surface: 34.905

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

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

MMs01160377
COMGENEX-ZINC04781819