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MMsINC code: MMs01681953

Type: Ionized
Formula: C₂₃H₂₄N₅O₂+

SMILES:

O=C(c1ccccc1NC(=O)C[NH+]1CCN(CC1)c1ncccn1)c1ccccc1

InChI:

InChI=1/C23H23N5O2/c29-21(17-27-13-15-28(16-14-27)23-24-11-6-12-25-23)26-20-10-5-4-9-19(20)22(30)18-7-2-1-3-8-18/h1-12H,13-17H2,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.591 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -4.90847	SlogP: 1.0512	Reactive groups: 0

Topological Properties
Globularity: 0.0731787	Sterimol/B1: 2.22754	Sterimol/B2: 4.20835	Sterimol/B3: 4.44113
Sterimol/B4: 9.33333	Sterimol/L: 19.4421

Surface and Volume Properties
Accessible surface: 705.65	Positive charged surface: 493.29	Negative charged surface: 212.359	Volume: 395.75
Hydrophobic surface: 594.019	Hydrophilic surface: 111.631

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:

MMs01681952
ENAMINE-ZINC06590719