MMsINC Database Search


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MMsINC code: MMs00414361

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CCN(CC1)c1nccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.344 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -1.3117	SlogP: 2.0045	Reactive groups: 0

Topological Properties
Globularity: 0.0405291	Sterimol/B1: 2.90797	Sterimol/B2: 3.24653	Sterimol/B3: 4.30692
Sterimol/B4: 5.90913	Sterimol/L: 19.1828

Surface and Volume Properties
Accessible surface: 599.041	Positive charged surface: 463.522	Negative charged surface: 135.518	Volume: 318.75
Hydrophobic surface: 461.054	Hydrophilic surface: 137.987

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.