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MMsINC code: MMs01052381

Type: Neutral
Formula: C₂₁H₃₁N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)N2CCC(CC2)CN2CCC(CC2)C)cc1)C

InChI:

InChI=1/C21H31N3O3/c1-16-7-11-23(12-8-16)15-17-9-13-24(14-10-17)21(26)22-19-5-3-18(4-6-19)20(25)27-2/h3-6,16-17H,7-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5421 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -3.4999	SlogP: 3.449	Reactive groups: 0

Topological Properties
Globularity: 0.0323079	Sterimol/B1: 2.38273	Sterimol/B2: 2.95228	Sterimol/B3: 4.77782
Sterimol/B4: 6.70568	Sterimol/L: 22.4397

Surface and Volume Properties
Accessible surface: 679.67	Positive charged surface: 528.134	Negative charged surface: 151.536	Volume: 377.625
Hydrophobic surface: 585.22	Hydrophilic surface: 94.45

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

MMs01052382
CHEMDIV-ZINC06877212