MMsINC Database Search


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MMsINC code: MMs02764499

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCc1cccnc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CCC

InChI:

InChI=1/C25H23N3O/c1-2-6-18-10-12-20(13-11-18)24-15-22(21-8-3-4-9-23(21)28-24)25(29)27-17-19-7-5-14-26-16-19/h3-5,7-16H,2,6,17H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7902 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.52885	SlogP: 5.44567	Reactive groups: 0

Topological Properties
Globularity: 0.0365065	Sterimol/B1: 2.94379	Sterimol/B2: 4.22433	Sterimol/B3: 6.38308
Sterimol/B4: 9.96718	Sterimol/L: 16.2389

Surface and Volume Properties
Accessible surface: 701.685	Positive charged surface: 434.151	Negative charged surface: 257.176	Volume: 387.875
Hydrophobic surface: 605.193	Hydrophilic surface: 96.492

Pharmacophoric Properties
Hydrogen bond donors: 1	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.