MMsINC Database Search


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MMsINC code: MMs02626408

Type: Neutral
Formula: C₂₁H₂₇N₃O

SMILES:

Oc1c(cc(cc1C(C)(C)C)-c1nn(c2ncccc12)C)C(C)(C)C

InChI:

InChI=1/C21H27N3O/c1-20(2,3)15-11-13(12-16(18(15)25)21(4,5)6)17-14-9-8-10-22-19(14)24(7)23-17/h8-12,25H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.785 kcal/mol

Physical Properties
Molecular Weight: 337.467 g/mol	logS: -6.98602	SlogP: 5.2951	Reactive groups: 0

Topological Properties
Globularity: 0.113012	Sterimol/B1: 2.29395	Sterimol/B2: 3.51084	Sterimol/B3: 4.38867
Sterimol/B4: 9.65106	Sterimol/L: 13.8303

Surface and Volume Properties
Accessible surface: 604.813	Positive charged surface: 425.781	Negative charged surface: 173.993	Volume: 352.625
Hydrophobic surface: 461.178	Hydrophilic surface: 143.635

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.