MMsINC Database Search


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MMsINC code: MMs02826778

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=[N+]([O-])c1cc2[nH]cc(c2cc1)CN1CCCCCCC1

InChI:

InChI=1/C16H21N3O2/c20-19(21)14-6-7-15-13(11-17-16(15)10-14)12-18-8-4-2-1-3-5-9-18/h6-7,10-11,17H,1-5,8-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.531 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.8076	SlogP: 4.1086	Reactive groups: 0

Topological Properties
Globularity: 0.182676	Sterimol/B1: 2.98503	Sterimol/B2: 3.02813	Sterimol/B3: 5.21526
Sterimol/B4: 5.9806	Sterimol/L: 14.3971

Surface and Volume Properties
Accessible surface: 500.529	Positive charged surface: 309.465	Negative charged surface: 187.734	Volume: 278.375
Hydrophobic surface: 366.622	Hydrophilic surface: 133.907

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

MMs02826779
PUBCHEM-ZINC01852944