MMsINC Database Search


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MMsINC code: MMs01138106

Type: Neutral
Formula: C₂₃H₃₁N₅O₂

SMILES:

O=C(N(CCCC)CCC(=O)N1CCN(CC1)c1ccccc1C)c1nccnc1

InChI:

InChI=1/C23H31N5O2/c1-3-4-12-28(23(30)20-18-24-10-11-25-20)13-9-22(29)27-16-14-26(15-17-27)21-8-6-5-7-19(21)2/h5-8,10-11,18H,3-4,9,12-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.962 kcal/mol

Physical Properties
Molecular Weight: 409.534 g/mol	logS: -2.08542	SlogP: 2.76622	Reactive groups: 0

Topological Properties
Globularity: 0.0544586	Sterimol/B1: 2.784	Sterimol/B2: 3.73311	Sterimol/B3: 3.82508
Sterimol/B4: 8.37094	Sterimol/L: 20.0298

Surface and Volume Properties
Accessible surface: 708.635	Positive charged surface: 530.527	Negative charged surface: 178.108	Volume: 415.5
Hydrophobic surface: 597.975	Hydrophilic surface: 110.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.