MMsINC Database Search


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MMsINC code: MMs02866510

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C25H25N3O2/c1-25(2,3)19-12-8-17(9-13-19)16-30-24(29)26-20-14-10-18(11-15-20)23-27-21-6-4-5-7-22(21)28-23/h4-15H,16H2,1-3H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7884 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -8.55663	SlogP: 6.5425	Reactive groups: 0

Topological Properties
Globularity: 0.0175887	Sterimol/B1: 2.68247	Sterimol/B2: 3.7813	Sterimol/B3: 4.58209
Sterimol/B4: 4.78313	Sterimol/L: 24.495

Surface and Volume Properties
Accessible surface: 728.142	Positive charged surface: 439.367	Negative charged surface: 288.775	Volume: 399.125
Hydrophobic surface: 579.247	Hydrophilic surface: 148.895

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.