MMsINC Database Search


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MMsINC code: MMs00693462

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1NCCN(C(=O)c2ccc(cc2)-c2ccccc2)C1CC

InChI:

InChI=1/C19H20N2O2/c1-2-17-18(22)20-12-13-21(17)19(23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.417 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.70179	SlogP: 2.7042	Reactive groups: 0

Topological Properties
Globularity: 0.0531005	Sterimol/B1: 2.17029	Sterimol/B2: 3.13091	Sterimol/B3: 5.38534
Sterimol/B4: 5.74969	Sterimol/L: 16.8813

Surface and Volume Properties
Accessible surface: 536.713	Positive charged surface: 323.209	Negative charged surface: 202.922	Volume: 304.75
Hydrophobic surface: 442.231	Hydrophilic surface: 94.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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.