MMsINC Database Search


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MMsINC code: MMs00441592

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=C(NCCCn1ccnc1)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C20H20N4O2/c25-19(16-7-2-1-3-8-16)23-18-10-5-4-9-17(18)20(26)22-11-6-13-24-14-12-21-15-24/h1-5,7-10,12,14-15H,6,11,13H2,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0373 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -3.99534	SlogP: 3.2219	Reactive groups: 0

Topological Properties
Globularity: 0.0266218	Sterimol/B1: 2.45387	Sterimol/B2: 3.37345	Sterimol/B3: 3.84044
Sterimol/B4: 10.0859	Sterimol/L: 19.3461

Surface and Volume Properties
Accessible surface: 635.465	Positive charged surface: 415.212	Negative charged surface: 220.252	Volume: 343.5
Hydrophobic surface: 539.671	Hydrophilic surface: 95.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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.