MMsINC Database Search


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MMsINC code: MMs02815743

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(CC[NH+](CC)CC)c1cc2n(c3c(c2cc1)cccc3)C

InChI:

InChI=1/C20H24N2O/c1-4-22(5-2)13-12-20(23)15-10-11-17-16-8-6-7-9-18(16)21(3)19(17)14-15/h6-11,14H,4-5,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2569 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.13022	SlogP: 3.1882	Reactive groups: 0

Topological Properties
Globularity: 0.0396588	Sterimol/B1: 2.05222	Sterimol/B2: 3.56659	Sterimol/B3: 5.34618
Sterimol/B4: 5.63851	Sterimol/L: 18.0455

Surface and Volume Properties
Accessible surface: 604.504	Positive charged surface: 402.136	Negative charged surface: 191.222	Volume: 333.25
Hydrophobic surface: 515.213	Hydrophilic surface: 89.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs02815742
PUBCHEM-ZINC01594878