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MMsINC code: MMs02088262

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1nnc(N2CCN(CC2)C)cc1)c1ccccc1

InChI:

InChI=1/C23H25N5O2/c1-27-13-15-28(16-14-27)22-12-11-21(25-26-22)18-7-9-19(10-8-18)24-23(29)17-30-20-5-3-2-4-6-20/h2-12H,13-17H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.716 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -4.84695	SlogP: 2.9129	Reactive groups: 0

Topological Properties
Globularity: 0.00796095	Sterimol/B1: 2.44063	Sterimol/B2: 3.26318	Sterimol/B3: 3.30417
Sterimol/B4: 5.74869	Sterimol/L: 25.2559

Surface and Volume Properties
Accessible surface: 725.126	Positive charged surface: 484.441	Negative charged surface: 234.454	Volume: 395.375
Hydrophobic surface: 616.193	Hydrophilic surface: 108.933

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

MMs02088263
IFLAB-ZINC05259399