MMsINC Database Search


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MMsINC code: MMs00415753

Type: Ionized
Formula: C₂₃H₂₉N₂O₄+

SMILES:

O(C)c1cc(NC(=O)C[NH+]2CCC(CC2)C(=O)c2ccc(cc2)C)ccc1OC

InChI:

InChI=1/C23H28N2O4/c1-16-4-6-17(7-5-16)23(27)18-10-12-25(13-11-18)15-22(26)24-19-8-9-20(28-2)21(14-19)29-3/h4-9,14,18H,10-13,15H2,1-3H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.035 kcal/mol

Physical Properties
Molecular Weight: 397.495 g/mol	logS: -4.44326	SlogP: 2.12852	Reactive groups: 0

Topological Properties
Globularity: 0.0646587	Sterimol/B1: 2.65658	Sterimol/B2: 3.85629	Sterimol/B3: 5.9598
Sterimol/B4: 6.13479	Sterimol/L: 22.1469

Surface and Volume Properties
Accessible surface: 726.924	Positive charged surface: 536.155	Negative charged surface: 190.769	Volume: 401.125
Hydrophobic surface: 629.377	Hydrophilic surface: 97.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00415752
ASINEX-ZINC04966929