MMsINC Database Search


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MMsINC code: MMs02213910

Type: Neutral
Formula: C₁₈H₂₃N₂+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1C)Cc1ccccc1

InChI:

InChI=1/C18H22N2/c1-16-7-5-6-10-18(16)20-13-11-19(12-14-20)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8511 kcal/mol

Physical Properties
Molecular Weight: 267.396 g/mol	logS: -3.263	SlogP: 2.16652	Reactive groups: 0

Topological Properties
Globularity: 0.0967149	Sterimol/B1: 2.0988	Sterimol/B2: 3.31727	Sterimol/B3: 4.5753
Sterimol/B4: 6.38269	Sterimol/L: 16.4185

Surface and Volume Properties
Accessible surface: 530.09	Positive charged surface: 363.035	Negative charged surface: 167.055	Volume: 295.375
Hydrophobic surface: 501.269	Hydrophilic surface: 28.821

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

MMs02213911
NCID-ZINC00282744