MMsINC Database Search


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MMsINC code: MMs01059888

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(N1CCN(CC1)c1cc(ccc1C)C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C24H29N3O/c1-16-6-7-17(2)23(14-16)26-10-12-27(13-11-26)24(28)20-8-9-22-21(15-20)18(3)19(4)25(22)5/h6-9,14-15H,10-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.091 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.58777	SlogP: 4.73358	Reactive groups: 0

Topological Properties
Globularity: 0.12079	Sterimol/B1: 2.37767	Sterimol/B2: 2.62995	Sterimol/B3: 6.93403
Sterimol/B4: 7.30603	Sterimol/L: 17.5914

Surface and Volume Properties
Accessible surface: 673.467	Positive charged surface: 458.203	Negative charged surface: 210.379	Volume: 390
Hydrophobic surface: 622.798	Hydrophilic surface: 50.669

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.