MMsINC Database Search


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MMsINC code: MMs01907233

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)\C=N\c1[nH]c2c(c1C#N)C(=O)CC(C2)(C)C

InChI:

InChI=1/C20H21N3O2/c1-4-25-14-7-5-13(6-8-14)12-22-19-15(11-21)18-16(23-19)9-20(2,3)10-17(18)24/h5-8,12,23H,4,9-10H2,1-3H3/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6443 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.54845	SlogP: 4.19075	Reactive groups: 0

Topological Properties
Globularity: 0.0202271	Sterimol/B1: 3.38812	Sterimol/B2: 3.45487	Sterimol/B3: 4.65206
Sterimol/B4: 5.71006	Sterimol/L: 19.9213

Surface and Volume Properties
Accessible surface: 621.975	Positive charged surface: 388.815	Negative charged surface: 233.161	Volume: 335.5
Hydrophobic surface: 415.71	Hydrophilic surface: 206.265

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.