MMsINC Database Search


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MMsINC code: MMs01700230

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[NH+](=C(\Nc1cc(ccc1C)C)/c1ccccc1)/C1CC1

InChI:

InChI=1/C18H20N2/c1-13-8-9-14(2)17(12-13)20-18(19-16-10-11-16)15-6-4-3-5-7-15/h3-9,12,16H,10-11H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7416 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -4.61202	SlogP: 2.40514	Reactive groups: 0

Topological Properties
Globularity: 0.172869	Sterimol/B1: 2.3682	Sterimol/B2: 5.54184	Sterimol/B3: 5.71116
Sterimol/B4: 6.33029	Sterimol/L: 13.4974

Surface and Volume Properties
Accessible surface: 538.297	Positive charged surface: 348.973	Negative charged surface: 189.324	Volume: 293
Hydrophobic surface: 480.944	Hydrophilic surface: 57.353

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

MMs01700231
ENAMINE-ZINC06820905