MMsINC Database Search


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MMsINC code: MMs03143897

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2ccccc2C)C1=N

InChI:

InChI=1/C21H23N3O2/c1-4-24(5-2)16-11-10-15-12-17(20(22)26-19(15)13-16)21(25)23-18-9-7-6-8-14(18)3/h6-13,22H,4-5H2,1-3H3,(H,23,25)/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.922 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.72008	SlogP: 4.23299	Reactive groups: 0

Topological Properties
Globularity: 0.0254937	Sterimol/B1: 2.06792	Sterimol/B2: 3.17753	Sterimol/B3: 4.55792
Sterimol/B4: 6.10529	Sterimol/L: 19.0319

Surface and Volume Properties
Accessible surface: 628.891	Positive charged surface: 400.924	Negative charged surface: 227.967	Volume: 349.625
Hydrophobic surface: 480.647	Hydrophilic surface: 148.244

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