MMsINC Database Search


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MMsINC code: MMs02855074

Type: Ionized
Formula: C₂₃H₃₂N₂+2

SMILES:

[NH+]1(CCCCC1)C1(CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H30N2/c1-4-10-21(11-5-1)20-24-18-14-23(15-19-24,22-12-6-2-7-13-22)25-16-8-3-9-17-25/h1-2,4-7,10-13H,3,8-9,14-20H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.809 kcal/mol

Physical Properties
Molecular Weight: 336.523 g/mol	logS: -4.17987	SlogP: 2.4075	Reactive groups: 0

Topological Properties
Globularity: 0.139733	Sterimol/B1: 2.72845	Sterimol/B2: 5.47814	Sterimol/B3: 6.23993
Sterimol/B4: 6.35554	Sterimol/L: 15.7633

Surface and Volume Properties
Accessible surface: 616.407	Positive charged surface: 434.136	Negative charged surface: 182.271	Volume: 375.625
Hydrophobic surface: 589.346	Hydrophilic surface: 27.061

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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Parent related molecule:

MMs02855073
PUBCHEM-ZINC02019446