MMsINC Database Search


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MMsINC code: MMs02705053

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

Oc1cc(N(CC)CC)ccc1\C=C(\C(=O)Nc1ccccc1)/C#N

InChI:

InChI=1/C20H21N3O2/c1-3-23(4-2)18-11-10-15(19(24)13-18)12-16(14-21)20(25)22-17-8-6-5-7-9-17/h5-13,24H,3-4H2,1-2H3,(H,22,25)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.196 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.46753	SlogP: 3.78408	Reactive groups: 0

Topological Properties
Globularity: 0.021411	Sterimol/B1: 2.22197	Sterimol/B2: 2.48607	Sterimol/B3: 3.92764
Sterimol/B4: 7.16965	Sterimol/L: 18.9483

Surface and Volume Properties
Accessible surface: 617.152	Positive charged surface: 378.445	Negative charged surface: 238.707	Volume: 337
Hydrophobic surface: 420.416	Hydrophilic surface: 196.736

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.