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MMsINC code: MMs03106759

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1nc(NCc2ccccc2)ccn1

InChI:

InChI=1/C20H20N4O/c1-24(2)20(25)17-10-8-16(9-11-17)19-21-13-12-18(23-19)22-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5836 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.88916	SlogP: 3.7239	Reactive groups: 0

Topological Properties
Globularity: 0.0299117	Sterimol/B1: 2.82877	Sterimol/B2: 3.50786	Sterimol/B3: 3.82307
Sterimol/B4: 7.20238	Sterimol/L: 19.8067

Surface and Volume Properties
Accessible surface: 626.127	Positive charged surface: 427.092	Negative charged surface: 193.528	Volume: 332.125
Hydrophobic surface: 535.938	Hydrophilic surface: 90.189

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.