MMsINC Database Search


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MMsINC code: MMs02061111

Type: Neutral
Formula: C₂₃H₃₁N₅O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C23H31N5O2/c1-2-3-18-30-20-8-6-19(7-9-20)23(29)28-16-14-27(15-17-28)22-11-10-21(24-25-22)26-12-4-5-13-26/h6-11H,2-5,12-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.387 kcal/mol

Physical Properties
Molecular Weight: 409.534 g/mol	logS: -4.22718	SlogP: 3.2181	Reactive groups: 0

Topological Properties
Globularity: 0.0464188	Sterimol/B1: 2.26851	Sterimol/B2: 3.64117	Sterimol/B3: 4.83773
Sterimol/B4: 9.07855	Sterimol/L: 22.1213

Surface and Volume Properties
Accessible surface: 744.195	Positive charged surface: 545.527	Negative charged surface: 198.668	Volume: 410.625
Hydrophobic surface: 616.77	Hydrophilic surface: 127.425

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.