MMsINC Database Search


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MMsINC code: MMs00475028

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O=C1N(CCC(=O)NC2CCCCCC2)C(=O)N2C1Cc1c(C2)cccc1

InChI:

InChI=1/C21H27N3O3/c25-19(22-17-9-3-1-2-4-10-17)11-12-23-20(26)18-13-15-7-5-6-8-16(15)14-24(18)21(23)27/h5-8,17-18H,1-4,9-14H2,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9673 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -3.92112	SlogP: 2.87097	Reactive groups: 0

Topological Properties
Globularity: 0.0572417	Sterimol/B1: 2.77881	Sterimol/B2: 2.93339	Sterimol/B3: 5.56359
Sterimol/B4: 5.64762	Sterimol/L: 19.8016

Surface and Volume Properties
Accessible surface: 647.064	Positive charged surface: 442.695	Negative charged surface: 204.368	Volume: 358.5
Hydrophobic surface: 529.37	Hydrophilic surface: 117.694

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.