MMsINC Database Search


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MMsINC code: MMs00870944

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C1N(CCCC)C(=O)N=C2N(c3c(C=C12)cccc3)c1cccc(C)c1C

InChI:

InChI=1/C23H23N3O2/c1-4-5-13-25-22(27)18-14-17-10-6-7-11-20(17)26(21(18)24-23(25)28)19-12-8-9-15(2)16(19)3/h6-12,14H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3615 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.3747	SlogP: 4.99934	Reactive groups: 0

Topological Properties
Globularity: 0.111683	Sterimol/B1: 2.57235	Sterimol/B2: 4.83184	Sterimol/B3: 5.81487
Sterimol/B4: 7.46402	Sterimol/L: 16.0179

Surface and Volume Properties
Accessible surface: 638.934	Positive charged surface: 393.744	Negative charged surface: 245.19	Volume: 368.5
Hydrophobic surface: 540.131	Hydrophilic surface: 98.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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.