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MMsINC code: MMs03391700

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)C1CC(=O)C=C(NCCc2[nH]cnc2)C1

InChI:

InChI=1/C18H21N3O2/c1-23-18-4-2-13(3-5-18)14-8-16(10-17(22)9-14)20-7-6-15-11-19-12-21-15/h2-5,10-12,14,20H,6-9H2,1H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2608 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.5137	SlogP: 2.58097	Reactive groups: 1

Topological Properties
Globularity: 0.0561637	Sterimol/B1: 2.35688	Sterimol/B2: 2.56949	Sterimol/B3: 4.65972
Sterimol/B4: 6.6819	Sterimol/L: 19.8837

Surface and Volume Properties
Accessible surface: 594.216	Positive charged surface: 435.181	Negative charged surface: 159.035	Volume: 309.125
Hydrophobic surface: 469.91	Hydrophilic surface: 124.306

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03391701
PUBCHEM-ZINC05800115