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MMsINC code: MMs00974006

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(NCc1ccc(cc1)C)c1cnn(c1C1CCNCC1)-c1ccccc1

InChI:

InChI=1/C23H26N4O/c1-17-7-9-18(10-8-17)15-25-23(28)21-16-26-27(20-5-3-2-4-6-20)22(21)19-11-13-24-14-12-19/h2-10,16,19,24H,11-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8276 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -4.30857	SlogP: 3.84412	Reactive groups: 0

Topological Properties
Globularity: 0.0610755	Sterimol/B1: 3.47711	Sterimol/B2: 4.04656	Sterimol/B3: 4.29931
Sterimol/B4: 7.05389	Sterimol/L: 19.4325

Surface and Volume Properties
Accessible surface: 668.458	Positive charged surface: 443.649	Negative charged surface: 224.809	Volume: 379
Hydrophobic surface: 606.299	Hydrophilic surface: 62.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00974007
CHEMDIV-ZINC04960439