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MMsINC code: MMs00642707

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O=C(N1CCN(CC1)C)c1cnn(c1NC(=O)c1ccccc1C)-c1ccccc1

InChI:

InChI=1/C23H25N5O2/c1-17-8-6-7-11-19(17)22(29)25-21-20(23(30)27-14-12-26(2)13-15-27)16-24-28(21)18-9-4-3-5-10-18/h3-11,16H,12-15H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.858 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -4.38083	SlogP: 2.82062	Reactive groups: 0

Topological Properties
Globularity: 0.103884	Sterimol/B1: 2.57963	Sterimol/B2: 5.60076	Sterimol/B3: 5.60264
Sterimol/B4: 7.28958	Sterimol/L: 15.9868

Surface and Volume Properties
Accessible surface: 671.379	Positive charged surface: 463.158	Negative charged surface: 208.221	Volume: 395
Hydrophobic surface: 613.407	Hydrophilic surface: 57.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00642708
CHEMBRIDGE-ZINC00751928