MMsINC Database Search


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MMsINC code: MMs01059890

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(N1CC(N(CC1)c1cc(ccc1)C)C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C24H29N3O/c1-16-7-6-8-21(13-16)27-12-11-26(15-17(27)2)24(28)20-9-10-23-22(14-20)18(3)19(4)25(23)5/h6-10,13-14,17H,11-12,15H2,1-5H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.123 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.75451	SlogP: 4.81366	Reactive groups: 0

Topological Properties
Globularity: 0.0949	Sterimol/B1: 2.51022	Sterimol/B2: 4.11961	Sterimol/B3: 4.84171
Sterimol/B4: 7.43962	Sterimol/L: 18.2062

Surface and Volume Properties
Accessible surface: 667.589	Positive charged surface: 448.099	Negative charged surface: 214.38	Volume: 390.5
Hydrophobic surface: 603.845	Hydrophilic surface: 63.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.