MMsINC Database Search


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MMsINC code: MMs01685482

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C(=O)c1c(c2c(nc1CC)cccc2)C)CC(=O)NC1(CCCC1)C#N

InChI:

InChI=1/C21H23N3O3/c1-3-16-19(14(2)15-8-4-5-9-17(15)23-16)20(26)27-12-18(25)24-21(13-22)10-6-7-11-21/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5832 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.85009	SlogP: 3.21497	Reactive groups: 0

Topological Properties
Globularity: 0.0600239	Sterimol/B1: 2.32981	Sterimol/B2: 3.76164	Sterimol/B3: 4.61097
Sterimol/B4: 7.74924	Sterimol/L: 18.4852

Surface and Volume Properties
Accessible surface: 642.279	Positive charged surface: 384.372	Negative charged surface: 252.729	Volume: 358.125
Hydrophobic surface: 491.8	Hydrophilic surface: 150.479

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.