MMsINC Database Search


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MMsINC code: MMs02039262

Type: Neutral
Formula: C₂₀H₂₅N₃+2

SMILES:

[nH+]1c2c([nH]c1C1CC[NH+](CC1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C20H23N3/c1-15-6-2-3-7-17(15)14-23-12-10-16(11-13-23)20-21-18-8-4-5-9-19(18)22-20/h2-9,16H,10-14H2,1H3,(H,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2971 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -4.1893	SlogP: 2.51932	Reactive groups: 0

Topological Properties
Globularity: 0.0914733	Sterimol/B1: 2.44987	Sterimol/B2: 3.15276	Sterimol/B3: 5.18674
Sterimol/B4: 5.76335	Sterimol/L: 17.8489

Surface and Volume Properties
Accessible surface: 590.124	Positive charged surface: 409.337	Negative charged surface: 180.787	Volume: 330.75
Hydrophobic surface: 514.503	Hydrophilic surface: 75.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02039263
IFLAB-ZINC04315203