MMsINC Database Search


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MMsINC code: MMs00113225

Type: Neutral
Formula: C₁₉H₃₀N₂O₂

SMILES:

O(CC)c1ccccc1CN1CCC(CC1)C(=O)NC(CC)C

InChI:

InChI=1/C19H30N2O2/c1-4-15(3)20-19(22)16-10-12-21(13-11-16)14-17-8-6-7-9-18(17)23-5-2/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0316 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -2.97154	SlogP: 3.4784	Reactive groups: 0

Topological Properties
Globularity: 0.133918	Sterimol/B1: 3.14189	Sterimol/B2: 4.8603	Sterimol/B3: 5.23178
Sterimol/B4: 5.86481	Sterimol/L: 15.5096

Surface and Volume Properties
Accessible surface: 613.64	Positive charged surface: 447.708	Negative charged surface: 165.932	Volume: 340.125
Hydrophobic surface: 515.152	Hydrophilic surface: 98.488

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

MMs00113226
ASINEX-ZINC00299618