MMsINC Database Search


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MMsINC code: MMs01130388

Type: Neutral
Formula: C₂₆H₂₉N₃O₂

SMILES:

O=C(N(CC)CC)c1cc(NC(=O)c2ccc(cc2)-c2ccccc2)ccc1N(C)C

InChI:

InChI=1/C26H29N3O2/c1-5-29(6-2)26(31)23-18-22(16-17-24(23)28(3)4)27-25(30)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h7-18H,5-6H2,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.613 kcal/mol

Physical Properties
Molecular Weight: 415.537 g/mol	logS: -6.40322	SlogP: 5.1539	Reactive groups: 0

Topological Properties
Globularity: 0.0557047	Sterimol/B1: 2.33447	Sterimol/B2: 3.58283	Sterimol/B3: 5.50377
Sterimol/B4: 9.33181	Sterimol/L: 20.4009

Surface and Volume Properties
Accessible surface: 727.625	Positive charged surface: 462.18	Negative charged surface: 253.818	Volume: 426.125
Hydrophobic surface: 630.324	Hydrophilic surface: 97.301

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.