MMsINC Database Search


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MMsINC code: MMs00416500

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)C2CCCN(C2)c2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C20H26N4O2/c1-4-26-18-9-7-17(8-10-18)23-19(25)16-6-5-11-24(13-16)20-21-14(2)12-15(3)22-20/h7-10,12,16H,4-6,11,13H2,1-3H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.793 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.12655	SlogP: 3.34724	Reactive groups: 0

Topological Properties
Globularity: 0.0390791	Sterimol/B1: 3.54428	Sterimol/B2: 4.11849	Sterimol/B3: 4.5877
Sterimol/B4: 6.84142	Sterimol/L: 20.2312

Surface and Volume Properties
Accessible surface: 675.164	Positive charged surface: 483.493	Negative charged surface: 191.671	Volume: 355
Hydrophobic surface: 584.836	Hydrophilic surface: 90.328

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