MMsINC Database Search


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MMsINC code: MMs02619804

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(C(=O)c3ccncc3)C(C)C)C(=O)Nc2cc1

InChI:

InChI=1/C21H23N3O3/c1-4-27-18-5-6-19-16(12-18)11-17(20(25)23-19)13-24(14(2)3)21(26)15-7-9-22-10-8-15/h5-12,14H,4,13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=267.466 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.83313	SlogP: 3.3666	Reactive groups: 0

Topological Properties
Globularity: 0.0487623	Sterimol/B1: 3.55044	Sterimol/B2: 3.92177	Sterimol/B3: 4.18239
Sterimol/B4: 6.94246	Sterimol/L: 18.4262

Surface and Volume Properties
Accessible surface: 617.118	Positive charged surface: 422.982	Negative charged surface: 194.135	Volume: 347.75
Hydrophobic surface: 452.825	Hydrophilic surface: 164.293

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.