MMsINC Database Search


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MMsINC code: MMs00440362

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O1CCCC1CNC(=O)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H26N2O2/c21-18(19-13-17-7-4-12-22-17)16-8-10-20(11-9-16)14-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7657 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -2.43278	SlogP: 2.4602	Reactive groups: 0

Topological Properties
Globularity: 0.0535344	Sterimol/B1: 2.44213	Sterimol/B2: 3.29753	Sterimol/B3: 4.03884
Sterimol/B4: 7.82219	Sterimol/L: 16.9311

Surface and Volume Properties
Accessible surface: 593.382	Positive charged surface: 445.45	Negative charged surface: 147.932	Volume: 317.5
Hydrophobic surface: 538.89	Hydrophilic surface: 54.492

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

MMs00440363
ASINEX-ZINC05045705