MMsINC Database Search


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MMsINC code: MMs02612390

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1cc2[nH]ccc2cc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H23N3O2/c30-25(22-9-6-20(7-10-22)19-4-2-1-3-5-19)28-14-16-29(17-15-28)26(31)23-11-8-21-12-13-27-24(21)18-23/h1-13,18,27H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.814 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -6.12462	SlogP: 4.4331	Reactive groups: 0

Topological Properties
Globularity: 0.061656	Sterimol/B1: 3.31658	Sterimol/B2: 3.43879	Sterimol/B3: 4.48239
Sterimol/B4: 8.73227	Sterimol/L: 17.263

Surface and Volume Properties
Accessible surface: 689.215	Positive charged surface: 384.243	Negative charged surface: 288.495	Volume: 396.375
Hydrophobic surface: 571.467	Hydrophilic surface: 117.748

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.