MMsINC Database Search


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MMsINC code: MMs03139914

Type: Neutral
Formula: C₁₈H₂₈N₂

SMILES:

N1(CCN(CC1)Cc1ccccc1)C1CCCCC1C

InChI:

InChI=1/C18H28N2/c1-16-7-5-6-10-18(16)20-13-11-19(12-14-20)15-17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15H2,1H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6832 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -2.97597	SlogP: 3.6493	Reactive groups: 0

Topological Properties
Globularity: 0.15038	Sterimol/B1: 2.4215	Sterimol/B2: 3.21723	Sterimol/B3: 5.28607
Sterimol/B4: 5.72883	Sterimol/L: 14.7888

Surface and Volume Properties
Accessible surface: 534.586	Positive charged surface: 407.015	Negative charged surface: 127.571	Volume: 305.25
Hydrophobic surface: 508.132	Hydrophilic surface: 26.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03139915
PUBCHEM-ZINC04599490