MMsINC Database Search


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MMsINC code: MMs01176025

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1c2c(ncc1)cccc2)C

InChI:

InChI=1/C20H20N2O/c1-15(17-8-4-3-5-9-17)22(16(2)23)14-18-12-13-21-20-11-7-6-10-19(18)20/h3-13,15H,14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.294 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.11603	SlogP: 4.7064	Reactive groups: 0

Topological Properties
Globularity: 0.104692	Sterimol/B1: 3.19529	Sterimol/B2: 3.49922	Sterimol/B3: 4.02839
Sterimol/B4: 6.6606	Sterimol/L: 15.3277

Surface and Volume Properties
Accessible surface: 522.819	Positive charged surface: 323.021	Negative charged surface: 195.234	Volume: 308.625
Hydrophobic surface: 465.33	Hydrophilic surface: 57.489

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.