MMsINC Database Search


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MMsINC code: MMs01601184

Type: Neutral
Formula: C₂₇H₂₃N₃O

SMILES:

O=C(NCc1nc2c(n1Cc1c3c(ccc1)cccc3)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C27H23N3O/c1-19-8-6-11-21(16-19)27(31)28-17-26-29-24-14-4-5-15-25(24)30(26)18-22-12-7-10-20-9-2-3-13-23(20)22/h2-16H,17-18H2,1H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.027 kcal/mol

Physical Properties
Molecular Weight: 405.501 g/mol	logS: -7.56414	SlogP: 6.00902	Reactive groups: 0

Topological Properties
Globularity: 0.104653	Sterimol/B1: 4.16352	Sterimol/B2: 4.25016	Sterimol/B3: 5.50426
Sterimol/B4: 6.46147	Sterimol/L: 17.0322

Surface and Volume Properties
Accessible surface: 647.972	Positive charged surface: 362.983	Negative charged surface: 274.173	Volume: 403.375
Hydrophobic surface: 569.93	Hydrophilic surface: 78.042

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: 0

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Ions/Tautomers related molecules: no related molecules available.