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MMsINC code: MMs01052279

Type: Neutral
Formula: C₂₁H₃₁N₃O₃

SMILES:

O(C(=O)c1cc(NC(=O)N2CCC(CC2)CN2CCCCC2)ccc1)CC

InChI:

InChI=1/C21H31N3O3/c1-2-27-20(25)18-7-6-8-19(15-18)22-21(26)24-13-9-17(10-14-24)16-23-11-4-3-5-12-23/h6-8,15,17H,2-5,9-14,16H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.328 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -3.31189	SlogP: 3.5931	Reactive groups: 0

Topological Properties
Globularity: 0.0339214	Sterimol/B1: 2.67244	Sterimol/B2: 3.35197	Sterimol/B3: 4.20596
Sterimol/B4: 7.17994	Sterimol/L: 20.9944

Surface and Volume Properties
Accessible surface: 686.059	Positive charged surface: 523.856	Negative charged surface: 162.204	Volume: 379
Hydrophobic surface: 591.602	Hydrophilic surface: 94.457

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01052280
CHEMDIV-ZINC06877161