MMsINC Database Search


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MMsINC code: MMs02711439

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C1N(CCC)C(=O)N(c2nc([nH]c12)C(CC)c1ccccc1)CCC

InChI:

InChI=1/C20H26N4O2/c1-4-12-23-18-16(19(25)24(13-5-2)20(23)26)21-17(22-18)15(6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5952 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.20402	SlogP: 4.1538	Reactive groups: 0

Topological Properties
Globularity: 0.096088	Sterimol/B1: 2.23876	Sterimol/B2: 3.47753	Sterimol/B3: 4.53367
Sterimol/B4: 10.51	Sterimol/L: 15.0864

Surface and Volume Properties
Accessible surface: 639.218	Positive charged surface: 422.279	Negative charged surface: 216.939	Volume: 356
Hydrophobic surface: 491.131	Hydrophilic surface: 148.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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.