MMsINC Database Search


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MMsINC code: MMs01148676

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

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

InChI:

InChI=1/C21H27N3O2/c1-13-10-14(2)24-18(11-13)22-19(20(24)23-21(3,4)5)16-12-15(25-6)8-9-17(16)26-7/h8-12,23H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.438 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -4.83757	SlogP: 5.0554	Reactive groups: 0

Topological Properties
Globularity: 0.142241	Sterimol/B1: 3.22524	Sterimol/B2: 3.82839	Sterimol/B3: 5.13638
Sterimol/B4: 7.61726	Sterimol/L: 15.7849

Surface and Volume Properties
Accessible surface: 598.491	Positive charged surface: 424.658	Negative charged surface: 173.833	Volume: 359.375
Hydrophobic surface: 532.003	Hydrophilic surface: 66.488

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.