MMsINC Database Search


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MMsINC code: MMs01152937

Type: Neutral
Formula: C₂₅H₃₃N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)CC(C)(C)C)cc1)Cc1cc(ccc1)C

InChI:

InChI=1/C25H33N3O2/c1-19-6-5-7-20(16-19)17-24(30)28-14-12-27(13-15-28)22-10-8-21(9-11-22)26-23(29)18-25(2,3)4/h5-11,16H,12-15,17-18H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.242 kcal/mol

Physical Properties
Molecular Weight: 407.558 g/mol	logS: -5.78788	SlogP: 4.26099	Reactive groups: 0

Topological Properties
Globularity: 0.0390968	Sterimol/B1: 3.27105	Sterimol/B2: 4.21159	Sterimol/B3: 4.80709
Sterimol/B4: 5.00377	Sterimol/L: 23.4107

Surface and Volume Properties
Accessible surface: 743.205	Positive charged surface: 517.09	Negative charged surface: 226.115	Volume: 422
Hydrophobic surface: 624.242	Hydrophilic surface: 118.963

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.