MMsINC Database Search


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MMsINC code: MMs02645746

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C(N1CCC(CC1)C)C1N(CCC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C19H26N2O2/c1-15-9-12-20(13-10-15)19(23)17-8-5-11-21(17)18(22)14-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3812 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.37482	SlogP: 2.47857	Reactive groups: 0

Topological Properties
Globularity: 0.120358	Sterimol/B1: 2.75579	Sterimol/B2: 2.93858	Sterimol/B3: 4.79243
Sterimol/B4: 9.19524	Sterimol/L: 14.2001

Surface and Volume Properties
Accessible surface: 585.194	Positive charged surface: 424.882	Negative charged surface: 160.312	Volume: 325.125
Hydrophobic surface: 530.673	Hydrophilic surface: 54.521

Pharmacophoric Properties
Hydrogen bond donors: 0	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.