MMsINC Database Search


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MMsINC code: MMs02268900

Type: Neutral
Formula: C₁₈H₃₀N₂O₂

SMILES:

O(CC)c1ccccc1C(=O)NC(CCCN(CC)CC)C

InChI:

InChI=1/C18H30N2O2/c1-5-20(6-2)14-10-11-15(4)19-18(21)16-12-8-9-13-17(16)22-7-3/h8-9,12-13,15H,5-7,10-11,14H2,1-4H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7586 kcal/mol

Physical Properties
Molecular Weight: 306.45 g/mol	logS: -3.19166	SlogP: 3.3256	Reactive groups: 0

Topological Properties
Globularity: 0.126194	Sterimol/B1: 3.5964	Sterimol/B2: 5.1754	Sterimol/B3: 5.75082
Sterimol/B4: 5.98936	Sterimol/L: 17.0801

Surface and Volume Properties
Accessible surface: 638.881	Positive charged surface: 466.706	Negative charged surface: 172.174	Volume: 338.375
Hydrophobic surface: 524.384	Hydrophilic surface: 114.497

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

MMs02268901
NCID-ZINC01620946