MMsINC Database Search


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MMsINC code: MMs00519316

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CNc1nc2CC(CC(=O)c2cn1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5902 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.26005	SlogP: 3.51877	Reactive groups: 0

Topological Properties
Globularity: 0.0503897	Sterimol/B1: 2.00236	Sterimol/B2: 3.24213	Sterimol/B3: 5.29721
Sterimol/B4: 5.67588	Sterimol/L: 18.5627

Surface and Volume Properties
Accessible surface: 583.844	Positive charged surface: 415.454	Negative charged surface: 168.39	Volume: 308.5
Hydrophobic surface: 448.484	Hydrophilic surface: 135.36

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: no related molecules available.