MMsINC Database Search


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MMsINC code: MMs01121903

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=CC=C2C)c1NC(C)(C)C

InChI:

InChI=1/C20H25N3O2/c1-13-8-7-11-23-18(13)21-17(19(23)22-20(2,3)4)15-12-14(24-5)9-10-16(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)=333.682 kcal/mol

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

Topological Properties
Globularity: 0.0470932	Sterimol/B1: 2.25668	Sterimol/B2: 3.55997	Sterimol/B3: 3.58048
Sterimol/B4: 10.0226	Sterimol/L: 14.2474

Surface and Volume Properties
Accessible surface: 595.492	Positive charged surface: 429.584	Negative charged surface: 165.908	Volume: 336.75
Hydrophobic surface: 525.684	Hydrophilic surface: 69.808

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.