MMsINC Database Search


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MMsINC code: MMs03576421

Type: Ionized
Formula: C₂₃H₃₁N₅O+2

SMILES:

O=C(Nc1cc2[nH]c([n+](c2cc1)C)CCN1CC[NH+](CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H29N5O/c1-17-4-6-18(7-5-17)23(29)24-19-8-9-21-20(16-19)25-22(27(21)3)10-11-28-14-12-26(2)13-15-28/h4-9,16H,10-15H2,1-3H3,(H,24,29)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1665 kcal/mol

Physical Properties
Molecular Weight: 393.535 g/mol	logS: -3.90519	SlogP: 1.28509	Reactive groups: 0

Topological Properties
Globularity: 0.0201509	Sterimol/B1: 3.24681	Sterimol/B2: 3.34439	Sterimol/B3: 3.48645
Sterimol/B4: 6.48293	Sterimol/L: 23.9119

Surface and Volume Properties
Accessible surface: 733.086	Positive charged surface: 568.634	Negative charged surface: 164.453	Volume: 408.125
Hydrophobic surface: 583.859	Hydrophilic surface: 149.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03576420
PUBCHEM-ZINC06167769