MMsINC Database Search


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MMsINC code: MMs02147484

Type: Ionized
Formula: C₁₆H₂₀N₃O₂+

SMILES:

o1cccc1C(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C16H19N3O2/c1-18-8-10-19(11-9-18)14-6-4-13(5-7-14)17-16(20)15-3-2-12-21-15/h2-7,12H,8-11H2,1H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1273 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -3.05619	SlogP: 0.8666	Reactive groups: 0

Topological Properties
Globularity: 0.0268798	Sterimol/B1: 2.41301	Sterimol/B2: 3.46942	Sterimol/B3: 4.1828
Sterimol/B4: 4.46501	Sterimol/L: 18.7764

Surface and Volume Properties
Accessible surface: 544.28	Positive charged surface: 382.576	Negative charged surface: 161.704	Volume: 289.625
Hydrophobic surface: 439.283	Hydrophilic surface: 104.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02147483
MAYBRIDGE-ZINC00360001