MMsINC Database Search


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MMsINC code: MMs03588458

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C(C)C)c1ccc(cc1OCC)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C23H25N3O2/c1-6-27-22-12-17(7-8-21(22)28-14(2)3)11-18(13-24)23-25-19-9-15(4)16(5)10-20(19)26-23/h7-12,14H,6H2,1-5H3,(H,25,26)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.082 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -6.30087	SlogP: 5.42982	Reactive groups: 0

Topological Properties
Globularity: 0.16872	Sterimol/B1: 2.22562	Sterimol/B2: 6.93567	Sterimol/B3: 7.0017
Sterimol/B4: 7.3601	Sterimol/L: 16.2538

Surface and Volume Properties
Accessible surface: 682.226	Positive charged surface: 440.939	Negative charged surface: 241.287	Volume: 382
Hydrophobic surface: 510.257	Hydrophilic surface: 171.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.