MMsINC Database Search


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MMsINC code: MMs00651640

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1cccc(-c2[nH]c3c(n2)cccc3)c1C

InChI:

InChI=1/C23H21N3O2/c1-3-28-17-9-6-8-16(14-17)23(27)26-19-13-7-10-18(15(19)2)22-24-20-11-4-5-12-21(20)25-22/h4-14H,3H2,1-2H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.843 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.99829	SlogP: 5.18932	Reactive groups: 0

Topological Properties
Globularity: 0.00799691	Sterimol/B1: 2.51687	Sterimol/B2: 3.3396	Sterimol/B3: 4.9433
Sterimol/B4: 5.37416	Sterimol/L: 22.5337

Surface and Volume Properties
Accessible surface: 664.581	Positive charged surface: 401.535	Negative charged surface: 263.047	Volume: 361.25
Hydrophobic surface: 577.988	Hydrophilic surface: 86.593

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.