MMsINC Database Search


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MMsINC code: MMs03025748

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

N1(CCC(CC1)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H21N/c1-19-14-12-18(13-15-19,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4287 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -3.3872	SlogP: 3.6983	Reactive groups: 0

Topological Properties
Globularity: 0.287441	Sterimol/B1: 2.1442	Sterimol/B2: 3.63163	Sterimol/B3: 3.91827
Sterimol/B4: 8.00626	Sterimol/L: 12.8275

Surface and Volume Properties
Accessible surface: 479.299	Positive charged surface: 329.48	Negative charged surface: 149.819	Volume: 273.75
Hydrophobic surface: 476.111	Hydrophilic surface: 3.188

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

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

MMs03025749
PUBCHEM-ZINC03625782