MMsINC Database Search


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MMsINC code: MMs01518696

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(C(=O)c1c2CCCCCc2nc2c1cccc2)CC(=O)N1CCC(CC1)C

InChI:

InChI=1/C23H28N2O3/c1-16-11-13-25(14-12-16)21(26)15-28-23(27)22-17-7-3-2-4-9-19(17)24-20-10-6-5-8-18(20)22/h5-6,8,10,16H,2-4,7,9,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.644 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -5.29513	SlogP: 3.91894	Reactive groups: 0

Topological Properties
Globularity: 0.0532291	Sterimol/B1: 3.5799	Sterimol/B2: 4.15721	Sterimol/B3: 4.71358
Sterimol/B4: 8.02819	Sterimol/L: 17.2494

Surface and Volume Properties
Accessible surface: 671.283	Positive charged surface: 457.917	Negative charged surface: 207.977	Volume: 373.875
Hydrophobic surface: 567.026	Hydrophilic surface: 104.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.