MMsINC Database Search


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MMsINC code: MMs02008983

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O2/c1-15(2)28-19-13-9-17(10-14-19)23(27)24-18-11-7-16(8-12-18)22-25-20-5-3-4-6-21(20)26-22/h3-15H,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.548 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.16503	SlogP: 5.2694	Reactive groups: 0

Topological Properties
Globularity: 0.00993189	Sterimol/B1: 2.29584	Sterimol/B2: 2.91804	Sterimol/B3: 3.99243
Sterimol/B4: 5.49174	Sterimol/L: 23.209

Surface and Volume Properties
Accessible surface: 678.391	Positive charged surface: 391.278	Negative charged surface: 287.113	Volume: 366
Hydrophobic surface: 559.273	Hydrophilic surface: 119.118

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.