MMsINC Database Search


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MMsINC code: MMs00239702

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccc(Nc2ncccc2C(=O)NC2CCCC2)cc1

InChI:

InChI=1/C18H21N3O2/c1-23-15-10-8-14(9-11-15)20-17-16(7-4-12-19-17)18(22)21-13-5-2-3-6-13/h4,7-13H,2-3,5-6H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3879 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.21075	SlogP: 3.5062	Reactive groups: 0

Topological Properties
Globularity: 0.0350521	Sterimol/B1: 3.36505	Sterimol/B2: 3.5841	Sterimol/B3: 4.09602
Sterimol/B4: 6.31932	Sterimol/L: 18.4638

Surface and Volume Properties
Accessible surface: 582.433	Positive charged surface: 422.667	Negative charged surface: 159.767	Volume: 308.75
Hydrophobic surface: 527.589	Hydrophilic surface: 54.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.