MMsINC Database Search


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MMsINC code: MMs02267553

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

N(C(C(NC)C)c1ccccc1)C

InChI:

InChI=1/C11H18N2/c1-9(12-2)11(13-3)10-7-5-4-6-8-10/h4-9,11-13H,1-3H3/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8581 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.21953	SlogP: 1.6505	Reactive groups: 0

Topological Properties
Globularity: 0.2409	Sterimol/B1: 2.21862	Sterimol/B2: 2.83238	Sterimol/B3: 4.79578
Sterimol/B4: 7.12171	Sterimol/L: 12.2194

Surface and Volume Properties
Accessible surface: 412.952	Positive charged surface: 318.624	Negative charged surface: 94.3285	Volume: 203.5
Hydrophobic surface: 360.424	Hydrophilic surface: 52.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02267554
NCID-ZINC01618902