MMsINC Database Search


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MMsINC code: MMs01648215

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O=C1N(CN2CCN(CC2)c2ccccc2)C(=O)NC1(CCc1ccccc1)C

InChI:

InChI=1/C23H28N4O2/c1-23(13-12-19-8-4-2-5-9-19)21(28)27(22(29)24-23)18-25-14-16-26(17-15-25)20-10-6-3-7-11-20/h2-11H,12-18H2,1H3,(H,24,29)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.104 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -3.86682	SlogP: 2.70937	Reactive groups: 0

Topological Properties
Globularity: 0.057117	Sterimol/B1: 2.16679	Sterimol/B2: 3.14787	Sterimol/B3: 5.0005
Sterimol/B4: 5.9682	Sterimol/L: 21.773

Surface and Volume Properties
Accessible surface: 682.501	Positive charged surface: 435.882	Negative charged surface: 246.62	Volume: 390.75
Hydrophobic surface: 566.302	Hydrophilic surface: 116.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.