MMsINC Database Search


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MMsINC code: MMs00051868

Type: Neutral
Formula: C₁₉H₂₄N₂+2

SMILES:

[NH2+]1CC[NH+](CC1)C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)21-13-11-20-12-14-21/h1-8,19-20H,9-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.331 kcal/mol

Physical Properties
Molecular Weight: 280.415 g/mol	logS: -3.73703	SlogP: 0.43194	Reactive groups: 0

Topological Properties
Globularity: 0.322055	Sterimol/B1: 2.56002	Sterimol/B2: 3.70724	Sterimol/B3: 4.55928
Sterimol/B4: 9.55868	Sterimol/L: 12.0824

Surface and Volume Properties
Accessible surface: 516.024	Positive charged surface: 376.148	Negative charged surface: 139.876	Volume: 303.625
Hydrophobic surface: 450.508	Hydrophilic surface: 65.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

MMs00051870
APOLLO-ZINC02383148