MMsINC Database Search


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MMsINC code: MMs02718069

Type: Neutral
Formula: C₂₃H₃₂N₄O₂

SMILES:

O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)N(CC)CC)cc1)N(CC)CC

InChI:

InChI=1/C23H32N4O2/c1-5-26(6-2)22(28)24-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)25-23(29)27(7-3)8-4/h9-16H,5-8,17H2,1-4H3,(H,24,28)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7994 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -4.68474	SlogP: 5.02477	Reactive groups: 0

Topological Properties
Globularity: 0.0518358	Sterimol/B1: 2.2143	Sterimol/B2: 3.80755	Sterimol/B3: 4.18859
Sterimol/B4: 8.43437	Sterimol/L: 21.9009

Surface and Volume Properties
Accessible surface: 747.155	Positive charged surface: 516.443	Negative charged surface: 230.713	Volume: 413.375
Hydrophobic surface: 608.714	Hydrophilic surface: 138.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.