MMsINC Database Search


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MMsINC code: MMs00820973

Type: Tautomer
Formula: C₂₁H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)CC=1CCC(CC=1)C(C)=C

InChI:

InChI=1/C21H30N2/c1-18(2)21-10-8-20(9-11-21)17-23-14-12-22(13-15-23)16-19-6-4-3-5-7-19/h3-8,21H,1,9-17H2,2H3/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6068 kcal/mol

Physical Properties
Molecular Weight: 312.501 g/mol	logS: -4.0345	SlogP: 1.539	Reactive groups: 0

Topological Properties
Globularity: 0.0699025	Sterimol/B1: 2.81188	Sterimol/B2: 2.85375	Sterimol/B3: 4.65485
Sterimol/B4: 7.56487	Sterimol/L: 18.0951

Surface and Volume Properties
Accessible surface: 631.468	Positive charged surface: 471.219	Negative charged surface: 160.249	Volume: 360.5
Hydrophobic surface: 545.068	Hydrophilic surface: 86.4

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

MMs00820972
CHEMBRIDGE-ZINC04988883