MMsINC Database Search


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MMsINC code: MMs01190803

Type: Neutral
Formula: C₂₇H₃₃N₃O₂

SMILES:

O(C)c1cc(ccc1)Cn1c(C(=O)N2CCN(CC2)c2ccccc2C)c(C)c(C)c1C

InChI:

InChI=1/C27H33N3O2/c1-19-9-6-7-12-25(19)28-13-15-29(16-14-28)27(31)26-21(3)20(2)22(4)30(26)18-23-10-8-11-24(17-23)32-5/h6-12,17H,13-16,18H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.697 kcal/mol

Physical Properties
Molecular Weight: 431.58 g/mol	logS: -4.39884	SlogP: 5.00748	Reactive groups: 0

Topological Properties
Globularity: 0.115845	Sterimol/B1: 2.30677	Sterimol/B2: 4.66719	Sterimol/B3: 6.44877
Sterimol/B4: 8.47662	Sterimol/L: 18.5552

Surface and Volume Properties
Accessible surface: 729.6	Positive charged surface: 493.712	Negative charged surface: 235.888	Volume: 449.5
Hydrophobic surface: 684.882	Hydrophilic surface: 44.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.