MMsINC Database Search


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MMsINC code: MMs01025675

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCCc1ccccc1

InChI:

InChI=1/C21H20N4O2/c26-19(22-12-4-9-16-7-2-1-3-8-16)15-25-20-17(10-5-13-23-20)24-14-6-11-18(24)21(25)27/h1-3,5-8,10-11,13-14H,4,9,12,15H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9628 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -3.17422	SlogP: 2.58147	Reactive groups: 0

Topological Properties
Globularity: 0.0282442	Sterimol/B1: 3.14052	Sterimol/B2: 3.74017	Sterimol/B3: 5.29538
Sterimol/B4: 5.49446	Sterimol/L: 19.8157

Surface and Volume Properties
Accessible surface: 647.051	Positive charged surface: 389.407	Negative charged surface: 257.644	Volume: 350.25
Hydrophobic surface: 532.331	Hydrophilic surface: 114.72

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