MMsINC Database Search


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MMsINC code: MMs01158222

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=CC=C2)c1NC1CCCCC1

InChI:

InChI=1/C21H25N3O2/c1-25-16-11-12-18(26-2)17(14-16)20-21(22-15-8-4-3-5-9-15)24-13-7-6-10-19(24)23-20/h6-7,10-15,22H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.436 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.69052	SlogP: 4.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0411364	Sterimol/B1: 2.55398	Sterimol/B2: 3.2266	Sterimol/B3: 3.35065
Sterimol/B4: 10.6505	Sterimol/L: 14.3383

Surface and Volume Properties
Accessible surface: 613.089	Positive charged surface: 455.268	Negative charged surface: 157.82	Volume: 345.625
Hydrophobic surface: 589.706	Hydrophilic surface: 23.383

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.