MMsINC Database Search


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MMsINC code: MMs02107318

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(\N=C/1\CCCc2c\1[nH]c1c2cccc1)C(=O)C1CCCCC1

InChI:

InChI=1/C19H22N2O2/c22-19(13-7-2-1-3-8-13)23-21-17-12-6-10-15-14-9-4-5-11-16(14)20-18(15)17/h4-5,9,11,13,20H,1-3,6-8,10,12H2/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4406 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.77802	SlogP: 4.33177	Reactive groups: 0

Topological Properties
Globularity: 0.0243274	Sterimol/B1: 2.80449	Sterimol/B2: 3.54562	Sterimol/B3: 4.22636
Sterimol/B4: 5.80647	Sterimol/L: 18.2333

Surface and Volume Properties
Accessible surface: 578.585	Positive charged surface: 395.152	Negative charged surface: 177.869	Volume: 308.125
Hydrophobic surface: 502.377	Hydrophilic surface: 76.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.