MMsINC Database Search


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MMsINC code: MMs01964276

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(CCn1c(C)c(C)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)CCC)C

InChI:

InChI=1/C20H26N4O2/c1-5-8-17(25)23-20-18(13(2)14(3)24(20)11-12-26-4)19-21-15-9-6-7-10-16(15)22-19/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,21,22)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.551 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.68167	SlogP: 4.29964	Reactive groups: 0

Topological Properties
Globularity: 0.0461135	Sterimol/B1: 2.02683	Sterimol/B2: 3.3055	Sterimol/B3: 3.39071
Sterimol/B4: 11.1438	Sterimol/L: 17.2707

Surface and Volume Properties
Accessible surface: 650.887	Positive charged surface: 457.399	Negative charged surface: 193.487	Volume: 356.875
Hydrophobic surface: 574.005	Hydrophilic surface: 76.882

Pharmacophoric Properties
Hydrogen bond donors: 3	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.