MMsINC Database Search


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MMsINC code: MMs01603070

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

OC1(N(N=C(C1)c1ccccc1)c1nc(cc(n1)C)C)c1ccccc1

InChI:

InChI=1/C21H20N4O/c1-15-13-16(2)23-20(22-15)25-21(26,18-11-7-4-8-12-18)14-19(24-25)17-9-5-3-6-10-17/h3-13,26H,14H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0085 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.16475	SlogP: 3.86464	Reactive groups: 0

Topological Properties
Globularity: 0.110844	Sterimol/B1: 3.14086	Sterimol/B2: 5.63312	Sterimol/B3: 6.26788
Sterimol/B4: 6.74378	Sterimol/L: 15.8586

Surface and Volume Properties
Accessible surface: 616.587	Positive charged surface: 373.885	Negative charged surface: 242.702	Volume: 344.25
Hydrophobic surface: 566.426	Hydrophilic surface: 50.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.