MMsINC Database Search


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MMsINC code: MMs02604792

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

OC(=O)c1cnc2c(cc(N(C)C)cc2)c1N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H26N4O2/c1-25(2)18-8-9-21-19(14-18)22(20(15-24-21)23(28)29)27-12-10-26(11-13-27)16-17-6-4-3-5-7-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.997 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -3.61227	SlogP: 3.5876	Reactive groups: 0

Topological Properties
Globularity: 0.11856	Sterimol/B1: 2.20136	Sterimol/B2: 4.20309	Sterimol/B3: 4.31105
Sterimol/B4: 11.811	Sterimol/L: 14.9246

Surface and Volume Properties
Accessible surface: 632.066	Positive charged surface: 477.506	Negative charged surface: 150.939	Volume: 382.875
Hydrophobic surface: 512.882	Hydrophilic surface: 119.184

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.