MMsINC Database Search


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MMsINC code: MMs02653198

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=C(C=C2)C)c1NC(C)(C)C

InChI:

InChI=1/C20H25N3O2/c1-13-7-10-17-21-18(19(23(17)12-13)22-20(2,3)4)15-11-14(24-5)8-9-16(15)25-6/h7-12,22H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=334.9 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.21796	SlogP: 4.6653	Reactive groups: 0

Topological Properties
Globularity: 0.0400697	Sterimol/B1: 3.52426	Sterimol/B2: 3.62064	Sterimol/B3: 5.44808
Sterimol/B4: 6.40408	Sterimol/L: 15.0219

Surface and Volume Properties
Accessible surface: 594.546	Positive charged surface: 424.488	Negative charged surface: 170.059	Volume: 339.5
Hydrophobic surface: 524.28	Hydrophilic surface: 70.266

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.