MMsINC Database Search


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MMsINC code: MMs02039816

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(c1cnc2c(cc(cc2)C)c1N1CCC(CC1)C(=O)N)c1ccccc1

InChI:

InChI=1/C23H23N3O2/c1-15-7-8-20-18(13-15)21(26-11-9-17(10-12-26)23(24)28)19(14-25-20)22(27)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12H2,1H3,(H2,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.226 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.03498	SlogP: 3.47592	Reactive groups: 0

Topological Properties
Globularity: 0.167477	Sterimol/B1: 3.26483	Sterimol/B2: 4.26164	Sterimol/B3: 5.38132
Sterimol/B4: 7.1489	Sterimol/L: 14.403

Surface and Volume Properties
Accessible surface: 600.853	Positive charged surface: 378.759	Negative charged surface: 218.97	Volume: 362.25
Hydrophobic surface: 455.537	Hydrophilic surface: 145.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.