MMsINC Database Search


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MMsINC code: MMs00095793

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

Oc1ccccc1CN1CCC(CC1)C(=O)N(CC(C)=C)CC

InChI:

InChI=1/C19H28N2O2/c1-4-21(13-15(2)3)19(23)16-9-11-20(12-10-16)14-17-7-5-6-8-18(17)22/h5-8,16,22H,2,4,9-14H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2402 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -2.11021	SlogP: 3.2952	Reactive groups: 0

Topological Properties
Globularity: 0.0762306	Sterimol/B1: 2.09908	Sterimol/B2: 3.73623	Sterimol/B3: 3.76828
Sterimol/B4: 7.17572	Sterimol/L: 16.5633

Surface and Volume Properties
Accessible surface: 586.769	Positive charged surface: 409.642	Negative charged surface: 177.127	Volume: 333
Hydrophobic surface: 461.319	Hydrophilic surface: 125.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00095794
ASINEX-ZINC00236141