MMsINC Database Search


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MMsINC code: MMs00333375

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H20N4O3/c23-17(21-11-13-2-3-15-16(10-13)25-12-24-15)14-4-8-22(9-5-14)18-19-6-1-7-20-18/h1-3,6-7,10,14H,4-5,8-9,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2305 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.02132	SlogP: 2.0045	Reactive groups: 0

Topological Properties
Globularity: 0.0389758	Sterimol/B1: 3.25872	Sterimol/B2: 3.53931	Sterimol/B3: 3.69885
Sterimol/B4: 6.0524	Sterimol/L: 19.1994

Surface and Volume Properties
Accessible surface: 605.435	Positive charged surface: 461.761	Negative charged surface: 143.674	Volume: 320.25
Hydrophobic surface: 473.981	Hydrophilic surface: 131.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.