MMsINC Database Search


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MMsINC code: MMs02033082

Type: Neutral
Formula: C₂₁H₂₇N₃O₄

SMILES:

O(CCCNC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2)C

InChI:

InChI=1/C21H27N3O4/c1-28-13-7-10-22-21(27)20(26)17-14-24(18-9-4-3-8-16(17)18)15-19(25)23-11-5-2-6-12-23/h3-4,8-9,14H,2,5-7,10-13,15H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5991 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -3.21141	SlogP: 2.2556	Reactive groups: 0

Topological Properties
Globularity: 0.0355042	Sterimol/B1: 3.60584	Sterimol/B2: 3.73326	Sterimol/B3: 3.7733
Sterimol/B4: 10.1145	Sterimol/L: 20.1011

Surface and Volume Properties
Accessible surface: 696.431	Positive charged surface: 509.861	Negative charged surface: 180.32	Volume: 377.125
Hydrophobic surface: 579.527	Hydrophilic surface: 116.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.