MMsINC Database Search


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MMsINC code: MMs00821636

Type: Neutral
Formula: C₂₂H₃₀N₂+2

SMILES:

[NH2+](C1CC[NH+](CC1)Cc1ccccc1)C1CCCc2c1cccc2

InChI:

InChI=1/C22H28N2/c1-2-7-18(8-3-1)17-24-15-13-20(14-16-24)23-22-12-6-10-19-9-4-5-11-21(19)22/h1-5,7-9,11,20,22-23H,6,10,12-17H2/p+2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3572 kcal/mol

Physical Properties
Molecular Weight: 322.496 g/mol	logS: -4.19563	SlogP: 2.23677	Reactive groups: 0

Topological Properties
Globularity: 0.0913138	Sterimol/B1: 2.9985	Sterimol/B2: 3.89278	Sterimol/B3: 5.70743
Sterimol/B4: 5.99152	Sterimol/L: 17.395

Surface and Volume Properties
Accessible surface: 615.26	Positive charged surface: 440.852	Negative charged surface: 174.408	Volume: 359.25
Hydrophobic surface: 582.211	Hydrophilic surface: 33.049

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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Ions/Tautomers related molecules

MMs00821637
CHEMBRIDGE-ZINC04989431