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MMsINC code: MMs01805367

Type: Neutral
Formula: C₂₃H₂₉N₅O₂

SMILES:

O(CC(=O)Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C23H29N5O2/c1-26-12-14-28(15-13-26)11-10-22-25-20-16-18(8-9-21(20)27(22)2)24-23(29)17-30-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.814 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -3.55687	SlogP: 2.73987	Reactive groups: 0

Topological Properties
Globularity: 0.0118799	Sterimol/B1: 2.32359	Sterimol/B2: 2.8534	Sterimol/B3: 3.80494
Sterimol/B4: 6.59183	Sterimol/L: 25.5203

Surface and Volume Properties
Accessible surface: 738.261	Positive charged surface: 554.143	Negative charged surface: 184.118	Volume: 407.375
Hydrophobic surface: 655.428	Hydrophilic surface: 82.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01805368
IBS-ZINC02215241