MMsINC Database Search


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MMsINC code: MMs00964578

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C

InChI:

InChI=1/C26H25N3O/c1-17-9-12-20(13-10-17)16-27-26(30)22-15-25(28-23-7-5-4-6-21(22)23)29-24-14-18(2)8-11-19(24)3/h4-15H,16H2,1-3H3,(H,27,30)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.963 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -6.92734	SlogP: 6.10006	Reactive groups: 0

Topological Properties
Globularity: 0.0521213	Sterimol/B1: 3.41072	Sterimol/B2: 3.4269	Sterimol/B3: 4.19753
Sterimol/B4: 10.0505	Sterimol/L: 18.5917

Surface and Volume Properties
Accessible surface: 714.273	Positive charged surface: 423.798	Negative charged surface: 285.062	Volume: 402.25
Hydrophobic surface: 649.814	Hydrophilic surface: 64.459

Pharmacophoric Properties
Hydrogen bond donors: 2	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.