MMsINC Database Search


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MMsINC code: MMs01152001

Type: Neutral
Formula: C₂₁H₃₁N₃O₃

SMILES:

O=C1N(CN(C1)C(=O)CN(C(C)C)C(=O)CCCCC)c1ccc(cc1)C

InChI:

InChI=1/C21H31N3O3/c1-5-6-7-8-19(25)23(16(2)3)14-20(26)22-13-21(27)24(15-22)18-11-9-17(4)10-12-18/h9-12,16H,5-8,13-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6408 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -4.35161	SlogP: 2.94502	Reactive groups: 0

Topological Properties
Globularity: 0.0511675	Sterimol/B1: 2.32835	Sterimol/B2: 4.15577	Sterimol/B3: 4.30314
Sterimol/B4: 8.36977	Sterimol/L: 21.7792

Surface and Volume Properties
Accessible surface: 698.779	Positive charged surface: 480.685	Negative charged surface: 218.094	Volume: 384.375
Hydrophobic surface: 545.93	Hydrophilic surface: 152.849

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.