MMsINC Database Search


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MMsINC code: MMs01139665

Type: Neutral
Formula: C₂₅H₃₁N₃O₃

SMILES:

o1cccc1CN(Cc1n(ccc1)C)C(=O)CN(C(=O)c1ccc(cc1)CC)C(C)C

InChI:

InChI=1/C25H31N3O3/c1-5-20-10-12-21(13-11-20)25(30)28(19(2)3)18-24(29)27(17-23-9-7-15-31-23)16-22-8-6-14-26(22)4/h6-15,19H,5,16-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.277 kcal/mol

Physical Properties
Molecular Weight: 421.541 g/mol	logS: -4.91268	SlogP: 5.15207	Reactive groups: 0

Topological Properties
Globularity: 0.135631	Sterimol/B1: 2.54504	Sterimol/B2: 5.08893	Sterimol/B3: 5.50115
Sterimol/B4: 6.60148	Sterimol/L: 16.3568

Surface and Volume Properties
Accessible surface: 649.143	Positive charged surface: 409.615	Negative charged surface: 239.528	Volume: 427.375
Hydrophobic surface: 518.921	Hydrophilic surface: 130.222

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

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Ions/Tautomers related molecules: no related molecules available.