MMsINC Database Search


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MMsINC code: MMs01025040

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCCC(C)C)C(=C1)C

InChI:

InChI=1/C20H26N4O2/c1-5-16(20(26)21-11-10-13(2)3)24-17-9-7-6-8-15(17)19-22-18(25)12-14(4)23(19)24/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,21,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.995 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.84687	SlogP: 2.8551	Reactive groups: 0

Topological Properties
Globularity: 0.132524	Sterimol/B1: 2.57029	Sterimol/B2: 4.25817	Sterimol/B3: 6.80644
Sterimol/B4: 7.60513	Sterimol/L: 17.0465

Surface and Volume Properties
Accessible surface: 617.436	Positive charged surface: 387.098	Negative charged surface: 230.338	Volume: 352.75
Hydrophobic surface: 452.91	Hydrophilic surface: 164.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.