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MMsINC code: MMs01836884

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O(CC)c1cc2c3N=CN(CCN(C)C)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H20N4O2/c1-4-22-11-5-6-13-12(9-11)14-15(18-13)16(21)20(10-17-14)8-7-19(2)3/h5-6,9-10,18H,4,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8999 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -2.70004	SlogP: 2.2438	Reactive groups: 0

Topological Properties
Globularity: 0.0302983	Sterimol/B1: 2.12036	Sterimol/B2: 3.25076	Sterimol/B3: 3.45043
Sterimol/B4: 6.03902	Sterimol/L: 19.2312

Surface and Volume Properties
Accessible surface: 569.836	Positive charged surface: 425.878	Negative charged surface: 138.423	Volume: 293.25
Hydrophobic surface: 436.018	Hydrophilic surface: 133.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01836885
IBS-ZINC02339573