MMsINC Database Search


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MMsINC code: MMs00233278

Type: Neutral
Formula: C₂₁H₂₃N₂+

SMILES:

[NH+]1(C2CCCc3c2n(CC1)c1c3cccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2/c1-2-7-16(8-3-1)15-22-13-14-23-19-11-5-4-9-17(19)18-10-6-12-20(22)21(18)23/h1-5,7-9,11,20H,6,10,12-15H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4721 kcal/mol

Physical Properties
Molecular Weight: 303.429 g/mol	logS: -4.07292	SlogP: 3.74567	Reactive groups: 0

Topological Properties
Globularity: 0.106001	Sterimol/B1: 2.30731	Sterimol/B2: 4.27655	Sterimol/B3: 5.51963
Sterimol/B4: 5.89127	Sterimol/L: 15.5209

Surface and Volume Properties
Accessible surface: 543.218	Positive charged surface: 365.356	Negative charged surface: 172.184	Volume: 321.25
Hydrophobic surface: 518.485	Hydrophilic surface: 24.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00233279
ASINEX-ZINC01228927