MMsINC Database Search


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MMsINC code: MMs00915159

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NC(Cc1c2c(n(c1)Cc1ccccc1)cccc2)C)C

InChI:

InChI=1/C20H22N2O/c1-15(21-16(2)23)12-18-14-22(13-17-8-4-3-5-9-17)20-11-7-6-10-19(18)20/h3-11,14-15H,12-13H2,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9702 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.87886	SlogP: 4.02307	Reactive groups: 0

Topological Properties
Globularity: 0.166751	Sterimol/B1: 2.12833	Sterimol/B2: 4.6755	Sterimol/B3: 6.23439
Sterimol/B4: 6.29638	Sterimol/L: 14.7471

Surface and Volume Properties
Accessible surface: 579.253	Positive charged surface: 350.118	Negative charged surface: 225.42	Volume: 325
Hydrophobic surface: 504.556	Hydrophilic surface: 74.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.