MMsINC Database Search


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MMsINC code: MMs01177780

Type: Neutral
Formula: C₁₇H₂₃N₂+

SMILES:

[NH2+](CC1CCC=CC1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H22N2/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17/h1-2,4-5,8-9,13-14,18-19H,3,6-7,10-12H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8467 kcal/mol

Physical Properties
Molecular Weight: 255.385 g/mol	logS: -2.46241	SlogP: 2.63007	Reactive groups: 0

Topological Properties
Globularity: 0.0500332	Sterimol/B1: 2.56658	Sterimol/B2: 3.07166	Sterimol/B3: 3.65766
Sterimol/B4: 6.79827	Sterimol/L: 17.0751

Surface and Volume Properties
Accessible surface: 545.112	Positive charged surface: 388.952	Negative charged surface: 151.057	Volume: 283.875
Hydrophobic surface: 440.36	Hydrophilic surface: 104.752

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

MMs01177781
COMGENEX-ZINC06670822