MMsINC Database Search


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MMsINC code: MMs02537006

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1cc2CCCc2cc1

InChI:

InChI=1/C19H20N2O2/c22-16(11-21-13-20-18-6-1-2-7-19(18)21)12-23-17-9-8-14-4-3-5-15(14)10-17/h1-2,6-10,13,16,22H,3-5,11-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7799 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.70179	SlogP: 3.23124	Reactive groups: 0

Topological Properties
Globularity: 0.0513982	Sterimol/B1: 2.71079	Sterimol/B2: 3.67455	Sterimol/B3: 3.70156
Sterimol/B4: 6.43681	Sterimol/L: 18.475

Surface and Volume Properties
Accessible surface: 581.922	Positive charged surface: 382.053	Negative charged surface: 199.869	Volume: 306.75
Hydrophobic surface: 510.365	Hydrophilic surface: 71.557

Pharmacophoric Properties
Hydrogen bond donors: 1	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.