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MMsINC code: MMs01718257

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CN2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C23H25N5O2/c29-22(17-27-13-15-28(16-14-27)23-24-11-4-12-25-23)26-20-7-9-21(10-8-20)30-18-19-5-2-1-3-6-19/h1-12H,13-18H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.491 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -4.67833	SlogP: 3.0827	Reactive groups: 0

Topological Properties
Globularity: 0.0271365	Sterimol/B1: 3.09004	Sterimol/B2: 3.10976	Sterimol/B3: 3.79752
Sterimol/B4: 6.52478	Sterimol/L: 23.126

Surface and Volume Properties
Accessible surface: 725.396	Positive charged surface: 521.614	Negative charged surface: 203.782	Volume: 396.5
Hydrophobic surface: 644.711	Hydrophilic surface: 80.685

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

MMs01718258
ENAMINE-ZINC07002198