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MMsINC code: MMs02088107

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O(CC(=O)Nc1cc(ccc1)-c1nnc(N2CCN(CC2)C)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.414 kcal/mol

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

Topological Properties
Globularity: 0.0185443	Sterimol/B1: 2.9418	Sterimol/B2: 3.28829	Sterimol/B3: 3.43495
Sterimol/B4: 10.6682	Sterimol/L: 20.3045

Surface and Volume Properties
Accessible surface: 720.815	Positive charged surface: 479.733	Negative charged surface: 235.703	Volume: 394.5
Hydrophobic surface: 615.129	Hydrophilic surface: 105.686

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

MMs02088108
IFLAB-ZINC05259164