MMsINC Database Search


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MMsINC code: MMs00000270

Type: Neutral
Formula: C₁₅H₂₃N₂+

SMILES:

[NH3+]CCc1c2cc(ccc2[nH]c1C)C(CC)C

InChI:

InChI=1/C15H22N2/c1-4-10(2)12-5-6-15-14(9-12)13(7-8-16)11(3)17-15/h5-6,9-10,17H,4,7-8,16H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3642 kcal/mol

Physical Properties
Molecular Weight: 231.363 g/mol	logS: -3.70975	SlogP: 2.77419	Reactive groups: 0

Topological Properties
Globularity: 0.0769965	Sterimol/B1: 2.47115	Sterimol/B2: 3.59244	Sterimol/B3: 4.7275
Sterimol/B4: 6.61689	Sterimol/L: 13.4599

Surface and Volume Properties
Accessible surface: 505.838	Positive charged surface: 383.321	Negative charged surface: 118.154	Volume: 265.625
Hydrophobic surface: 359.723	Hydrophilic surface: 146.115

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

MMs00000271
ACDBLOCKS-ZINC01235031