MMsINC Database Search


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MMsINC code: MMs01025710

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCC(C)c1ccccc1

InChI:

InChI=1/C21H20N4O2/c1-15(16-7-3-2-4-8-16)13-23-19(26)14-25-20-17(9-5-11-22-20)24-12-6-10-18(24)21(25)27/h2-12,15H,13-14H2,1H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7633 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -3.17422	SlogP: 2.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0792482	Sterimol/B1: 2.46543	Sterimol/B2: 4.08119	Sterimol/B3: 5.85114
Sterimol/B4: 6.79728	Sterimol/L: 17.6256

Surface and Volume Properties
Accessible surface: 636.271	Positive charged surface: 375.076	Negative charged surface: 261.195	Volume: 345.75
Hydrophobic surface: 506.319	Hydrophilic surface: 129.952

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.