MMsINC Database Search


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MMsINC code: MMs02853043

Type: Neutral
Formula: C₁₈H₂₈N₂

SMILES:

N(CCCN1C2C(CCCC2)Cc2c1cccc2)(C)C

InChI:

InChI=1/C18H28N2/c1-19(2)12-7-13-20-17-10-5-3-8-15(17)14-16-9-4-6-11-18(16)20/h3,5,8,10,16,18H,4,6-7,9,11-14H2,1-2H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.073 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -2.94152	SlogP: 3.55957	Reactive groups: 0

Topological Properties
Globularity: 0.111507	Sterimol/B1: 2.29752	Sterimol/B2: 5.22461	Sterimol/B3: 5.23169
Sterimol/B4: 6.51543	Sterimol/L: 14.117

Surface and Volume Properties
Accessible surface: 526.921	Positive charged surface: 420.285	Negative charged surface: 106.636	Volume: 300.625
Hydrophobic surface: 519.196	Hydrophilic surface: 7.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02853044
PUBCHEM-ZINC02017220