MMsINC Database Search


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MMsINC code: MMs00266779

Type: Neutral
Formula: C₂₆H₂₉N₃O

SMILES:

Oc1c(cc(-n2c3c(nc2-c2cccnc2)cccc3)cc1C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C26H29N3O/c1-25(2,3)19-14-18(15-20(23(19)30)26(4,5)6)29-22-12-8-7-11-21(22)28-24(29)17-10-9-13-27-16-17/h7-16,30H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.831 kcal/mol

Physical Properties
Molecular Weight: 399.538 g/mol	logS: -8.00028	SlogP: 6.3881	Reactive groups: 0

Topological Properties
Globularity: 0.344952	Sterimol/B1: 2.62623	Sterimol/B2: 3.7113	Sterimol/B3: 6.84569
Sterimol/B4: 8.3049	Sterimol/L: 13.0786

Surface and Volume Properties
Accessible surface: 661.092	Positive charged surface: 419.34	Negative charged surface: 241.752	Volume: 409.5
Hydrophobic surface: 517.305	Hydrophilic surface: 143.787

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.