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MMsINC code: MMs01771634

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCCCN(C)C)cccc2

InChI:

InChI=1/C16H21N3O3/c1-18(2)10-6-9-17-15(21)13-14(20)11-7-4-5-8-12(11)19(3)16(13)22/h4-5,7-8,20H,6,9-10H2,1-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.693 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.0651	SlogP: 1	Reactive groups: 0

Topological Properties
Globularity: 0.0421859	Sterimol/B1: 2.22961	Sterimol/B2: 2.66473	Sterimol/B3: 4.72226
Sterimol/B4: 7.39778	Sterimol/L: 17.6909

Surface and Volume Properties
Accessible surface: 566.09	Positive charged surface: 423.149	Negative charged surface: 142.94	Volume: 296.125
Hydrophobic surface: 456.566	Hydrophilic surface: 109.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01771635
IBS-ZINC01645539