MMsINC Database Search


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MMsINC code: MMs01911547

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H25N3O4/c1-12(2)18(20-22-14-8-6-7-9-15(14)23-20)24-21(25)13-10-16(26-3)19(28-5)17(11-13)27-4/h6-12,18H,1-5H3,(H,22,23)(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.884 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.43232	SlogP: 3.8113	Reactive groups: 0

Topological Properties
Globularity: 0.0569492	Sterimol/B1: 2.37934	Sterimol/B2: 3.12031	Sterimol/B3: 4.2449
Sterimol/B4: 8.83526	Sterimol/L: 17.6212

Surface and Volume Properties
Accessible surface: 668.36	Positive charged surface: 492.111	Negative charged surface: 176.249	Volume: 370.375
Hydrophobic surface: 569.801	Hydrophilic surface: 98.559

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.