MMsINC Database Search


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MMsINC code: MMs01633902

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C1N(CN2CCN(CC2)c2ccccc2)C(=O)NC12CCc1c(C2)cccc1

InChI:

InChI=1/C23H26N4O2/c28-21-23(11-10-18-6-4-5-7-19(18)16-23)24-22(29)27(21)17-25-12-14-26(15-13-25)20-8-2-1-3-9-20/h1-9H,10-17H2,(H,24,29)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.944 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -3.72348	SlogP: 2.24554	Reactive groups: 0

Topological Properties
Globularity: 0.0857097	Sterimol/B1: 3.2363	Sterimol/B2: 3.30702	Sterimol/B3: 5.14268
Sterimol/B4: 6.82809	Sterimol/L: 18.8617

Surface and Volume Properties
Accessible surface: 650.081	Positive charged surface: 434.782	Negative charged surface: 215.298	Volume: 377.375
Hydrophobic surface: 555.251	Hydrophilic surface: 94.83

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.