MMsINC Database Search


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MMsINC code: MMs01193804

Type: Neutral
Formula: C₂₄H₃₃N₃O₂

SMILES:

O=C(N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)CCC)c1cc(ccc1)C

InChI:

InChI=1/C24H33N3O2/c1-7-13-27(24(29)19-10-8-9-18(4)14-19)16-20-15-21(25-23(28)17(2)3)11-12-22(20)26(5)6/h8-12,14-15,17H,7,13,16H2,1-6H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.683 kcal/mol

Physical Properties
Molecular Weight: 395.547 g/mol	logS: -4.73622	SlogP: 4.97432	Reactive groups: 0

Topological Properties
Globularity: 0.139086	Sterimol/B1: 2.03433	Sterimol/B2: 2.88453	Sterimol/B3: 6.15881
Sterimol/B4: 9.96663	Sterimol/L: 17.5103

Surface and Volume Properties
Accessible surface: 687.071	Positive charged surface: 484.565	Negative charged surface: 202.506	Volume: 416
Hydrophobic surface: 572.808	Hydrophilic surface: 114.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.