MMsINC Database Search


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MMsINC code: MMs01683456

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C(NCC(=O)Nc1c(cccc1C)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C21H23N3O2/c1-12-6-5-7-13(2)20(12)24-19(25)11-22-21(26)16-8-9-18-17(10-16)14(3)15(4)23-18/h5-10,23H,11H2,1-4H3,(H,22,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8832 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.61214	SlogP: 3.77008	Reactive groups: 0

Topological Properties
Globularity: 0.0323419	Sterimol/B1: 2.232	Sterimol/B2: 2.59774	Sterimol/B3: 5.20803
Sterimol/B4: 6.06486	Sterimol/L: 19.7416

Surface and Volume Properties
Accessible surface: 637.026	Positive charged surface: 387.291	Negative charged surface: 244.82	Volume: 350
Hydrophobic surface: 533.062	Hydrophilic surface: 103.964

Pharmacophoric Properties
Hydrogen bond donors: 3	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.