MMsINC Database Search


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MMsINC code: MMs01341597

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1c2CCCc2nc2c1cccc2)C

InChI:

InChI=1/C21H24N2O4/c1-13-10-23(11-14(2)27-13)19(24)12-26-21(25)20-15-6-3-4-8-17(15)22-18-9-5-7-16(18)20/h3-4,6,8,13-14H,5,7,9-12H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.331 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.94122	SlogP: 2.51604	Reactive groups: 0

Topological Properties
Globularity: 0.0974544	Sterimol/B1: 2.49763	Sterimol/B2: 5.68647	Sterimol/B3: 6.22359
Sterimol/B4: 6.99702	Sterimol/L: 16.5178

Surface and Volume Properties
Accessible surface: 655.276	Positive charged surface: 435.729	Negative charged surface: 214.71	Volume: 355.625
Hydrophobic surface: 518.489	Hydrophilic surface: 136.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.