MMsINC Database Search


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MMsINC code: MMs00292603

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O=C1N(C(=O)c2c3c1ccc(N1CCCCC1)c3ccc2)c1ccccc1

InChI:

InChI=1/C23H20N2O2/c26-22-18-11-7-10-17-20(24-14-5-2-6-15-24)13-12-19(21(17)18)23(27)25(22)16-8-3-1-4-9-16/h1,3-4,7-13H,2,5-6,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.296 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -6.31803	SlogP: 4.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0600567	Sterimol/B1: 3.55931	Sterimol/B2: 3.62743	Sterimol/B3: 3.6327
Sterimol/B4: 6.45958	Sterimol/L: 18.3996

Surface and Volume Properties
Accessible surface: 599.995	Positive charged surface: 369.315	Negative charged surface: 220.667	Volume: 348.75
Hydrophobic surface: 529.789	Hydrophilic surface: 70.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.