MMsINC Database Search


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MMsINC code: MMs00296959

Type: Ionized
Formula: C₂₅H₂₄N₃O₃+

SMILES:

O=C1N(CC[NH+]2CCN(CC2)C(=O)c2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C25H23N3O3/c29-23(19-6-2-1-3-7-19)27-15-12-26(13-16-27)14-17-28-24(30)20-10-4-8-18-9-5-11-21(22(18)20)25(28)31/h1-11H,12-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.138 kcal/mol

Physical Properties
Molecular Weight: 414.485 g/mol	logS: -5.66943	SlogP: 1.4767	Reactive groups: 0

Topological Properties
Globularity: 0.0410086	Sterimol/B1: 3.1332	Sterimol/B2: 3.63808	Sterimol/B3: 4.74529
Sterimol/B4: 6.15963	Sterimol/L: 20.2823

Surface and Volume Properties
Accessible surface: 689.622	Positive charged surface: 427.835	Negative charged surface: 252.307	Volume: 403
Hydrophobic surface: 574.647	Hydrophilic surface: 114.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00296958
ASINEX-ZINC04019273