MMsINC Database Search


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MMsINC code: MMs00025791

Type: Neutral
Formula: C₁₈H₃₀N₂

SMILES:

N(C(CN1CCCCC1)c1ccccc1)CC(C)(C)C

InChI:

InChI=1/C18H30N2/c1-18(2,3)15-19-17(16-10-6-4-7-11-16)14-20-12-8-5-9-13-20/h4,6-7,10-11,17,19H,5,8-9,12-15H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9562 kcal/mol

Physical Properties
Molecular Weight: 274.452 g/mol	logS: -2.70994	SlogP: 3.9448	Reactive groups: 0

Topological Properties
Globularity: 0.189117	Sterimol/B1: 2.90756	Sterimol/B2: 3.24727	Sterimol/B3: 4.02674
Sterimol/B4: 8.573	Sterimol/L: 13.4538

Surface and Volume Properties
Accessible surface: 549.693	Positive charged surface: 401.102	Negative charged surface: 148.591	Volume: 316.125
Hydrophobic surface: 497.781	Hydrophilic surface: 51.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00025792
ALFAAESAR-ZINC05240081