MMsINC Database Search


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MMsINC code: MMs03215443

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

OC(=O)C(N)Cc1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C19H20N2O2/c1-13-16(11-17(20)19(22)23)15-9-5-6-10-18(15)21(13)12-14-7-3-2-4-8-14/h2-10,17H,11-12,20H2,1H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7271 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.37231	SlogP: 3.21879	Reactive groups: 0

Topological Properties
Globularity: 0.091153	Sterimol/B1: 2.43128	Sterimol/B2: 3.027	Sterimol/B3: 4.06117
Sterimol/B4: 8.44671	Sterimol/L: 14.7957

Surface and Volume Properties
Accessible surface: 547.019	Positive charged surface: 322.237	Negative charged surface: 220.633	Volume: 311.25
Hydrophobic surface: 401.073	Hydrophilic surface: 145.946

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.