MMsINC Database Search


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MMsINC code: MMs02378369

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

N12CC(N)(C(CC1)CC2)c1ccccc1

InChI:

InChI=1/C13H18N2/c14-13(11-4-2-1-3-5-11)10-15-8-6-12(13)7-9-15/h1-5,12H,6-10,14H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6793 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -1.72524	SlogP: 1.8777	Reactive groups: 0

Topological Properties
Globularity: 0.191066	Sterimol/B1: 3.4429	Sterimol/B2: 3.5757	Sterimol/B3: 3.74776
Sterimol/B4: 4.59729	Sterimol/L: 11.7368

Surface and Volume Properties
Accessible surface: 391.534	Positive charged surface: 291.574	Negative charged surface: 99.9604	Volume: 212.125
Hydrophobic surface: 349.573	Hydrophilic surface: 41.961

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

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

MMs02378370
NCID-ZINC02028601