MMsINC Database Search


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MMsINC code: MMs01190982

Type: Neutral
Formula: C₂₇H₃₃N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1C)c1n(Cc2cc(ccc2)C)c(C)c(C)c1C

InChI:

InChI=1/C27H33N3O/c1-19-9-8-11-24(17-19)18-30-23(5)21(3)22(4)26(30)27(31)29-15-13-28(14-16-29)25-12-7-6-10-20(25)2/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)=150.874 kcal/mol

Physical Properties
Molecular Weight: 415.581 g/mol	logS: -4.82238	SlogP: 5.3073	Reactive groups: 0

Topological Properties
Globularity: 0.10153	Sterimol/B1: 3.04346	Sterimol/B2: 4.05847	Sterimol/B3: 4.4444
Sterimol/B4: 8.1284	Sterimol/L: 19.3772

Surface and Volume Properties
Accessible surface: 715.11	Positive charged surface: 460.25	Negative charged surface: 254.86	Volume: 442.125
Hydrophobic surface: 681.127	Hydrophilic surface: 33.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.