MMsINC Database Search


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MMsINC code: MMs02792967

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1cc(OC)ccc1NC(c1c2c([nH]c1C)cccc2)c1ccncc1

InChI:

InChI=1/C23H23N3O2/c1-15-22(18-6-4-5-7-19(18)25-15)23(16-10-12-24-13-11-16)26-20-9-8-17(27-2)14-21(20)28-3/h4-14,23,25-26H,1-3H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.233 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.16305	SlogP: 5.18552	Reactive groups: 0

Topological Properties
Globularity: 0.218983	Sterimol/B1: 2.43718	Sterimol/B2: 3.41295	Sterimol/B3: 8.23374
Sterimol/B4: 8.80813	Sterimol/L: 16.3684

Surface and Volume Properties
Accessible surface: 644.767	Positive charged surface: 463.87	Negative charged surface: 177.678	Volume: 371.25
Hydrophobic surface: 583.64	Hydrophilic surface: 61.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.