MMsINC Database Search


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MMsINC code: MMs00194629

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(CC)c1ccc(NC(c2c3c([nH]c2C)cccc3)c2ncccc2)cc1

InChI:

InChI=1/C23H23N3O/c1-3-27-18-13-11-17(12-14-18)26-23(21-10-6-7-15-24-21)22-16(2)25-20-9-5-4-8-19(20)22/h4-15,23,25-26H,3H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.803 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -4.5928	SlogP: 5.56702	Reactive groups: 0

Topological Properties
Globularity: 0.183336	Sterimol/B1: 3.48307	Sterimol/B2: 4.95022	Sterimol/B3: 5.16846
Sterimol/B4: 6.9973	Sterimol/L: 17.401

Surface and Volume Properties
Accessible surface: 650.632	Positive charged surface: 416.097	Negative charged surface: 230.962	Volume: 364.875
Hydrophobic surface: 586.421	Hydrophilic surface: 64.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.