MMsINC Database Search


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MMsINC code: MMs02612575

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(C(Cc1nc2c(nc1)cccc2)c1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C22H20N4O/c1-15-12-16(2)25-22(24-15)27-21(17-8-4-3-5-9-17)13-18-14-23-19-10-6-7-11-20(19)26-18/h3-12,14,21H,13H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5766 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.61603	SlogP: 4.49491	Reactive groups: 0

Topological Properties
Globularity: 0.19588	Sterimol/B1: 2.07525	Sterimol/B2: 4.26023	Sterimol/B3: 6.95543
Sterimol/B4: 8.10614	Sterimol/L: 16.0847

Surface and Volume Properties
Accessible surface: 640.645	Positive charged surface: 403.891	Negative charged surface: 236.754	Volume: 357
Hydrophobic surface: 593.691	Hydrophilic surface: 46.954

Pharmacophoric Properties
Hydrogen bond donors: 0	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.