MMsINC Database Search


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MMsINC code: MMs00633629

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C1CC(Cc2nc(ncc12)NC(=O)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H20N4O2/c1-11(23)20-18-19-10-15-16(21-18)8-13(9-17(15)24)12-4-6-14(7-5-12)22(2)3/h4-7,10,13H,8-9H2,1-3H3,(H,19,20,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4991 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.25389	SlogP: 2.41367	Reactive groups: 0

Topological Properties
Globularity: 0.0513657	Sterimol/B1: 2.20103	Sterimol/B2: 3.63073	Sterimol/B3: 3.69169
Sterimol/B4: 7.48353	Sterimol/L: 18.9914

Surface and Volume Properties
Accessible surface: 582.784	Positive charged surface: 425.342	Negative charged surface: 157.442	Volume: 314.25
Hydrophobic surface: 461.361	Hydrophilic surface: 121.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.