MMsINC Database Search


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MMsINC code: MMs01797605

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O=C(NCC(C)C)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C23H23N3O/c1-14(2)13-24-23(27)20-12-18-17-6-4-5-7-19(17)25-22(18)21(26-20)16-10-8-15(3)9-11-16/h4-12,14,25H,13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3705 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -6.16222	SlogP: 5.07732	Reactive groups: 0

Topological Properties
Globularity: 0.0276229	Sterimol/B1: 1.969	Sterimol/B2: 2.86184	Sterimol/B3: 3.36716
Sterimol/B4: 12.579	Sterimol/L: 17.3752

Surface and Volume Properties
Accessible surface: 657.216	Positive charged surface: 379.51	Negative charged surface: 260.739	Volume: 364.375
Hydrophobic surface: 548.049	Hydrophilic surface: 109.167

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.