MMsINC Database Search


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MMsINC code: MMs02845437

Type: Neutral
Formula: C₁₆H₂₁N

SMILES:

N(C1C2CC3CC1CC(C2)C3)c1ccccc1

InChI:

InChI=1/C16H21N/c1-2-4-15(5-3-1)17-16-13-7-11-6-12(9-13)10-14(16)8-11/h1-5,11-14,16-17H,6-10H2/t11-,12+,13-,14+,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7091 kcal/mol

Physical Properties
Molecular Weight: 227.351 g/mol	logS: -3.88238	SlogP: 3.9232	Reactive groups: 0

Topological Properties
Globularity: 0.149392	Sterimol/B1: 3.56763	Sterimol/B2: 3.91566	Sterimol/B3: 3.93264
Sterimol/B4: 4.32372	Sterimol/L: 13.1228

Surface and Volume Properties
Accessible surface: 439.635	Positive charged surface: 310.896	Negative charged surface: 128.74	Volume: 243
Hydrophobic surface: 434.073	Hydrophilic surface: 5.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.