MMsINC Database Search


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MMsINC code: MMs03008637

Type: Neutral
Formula: C₂₇H₂₁N₃O

SMILES:

O=C(NCCc1ncccc1)c1cc(nc2c1cccc2)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C27H21N3O/c31-27(29-17-15-20-10-5-6-16-28-20)24-18-26(30-25-14-4-3-12-23(24)25)22-13-7-9-19-8-1-2-11-21(19)22/h1-14,16,18H,15,17H2,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.6 kcal/mol

Physical Properties
Molecular Weight: 403.485 g/mol	logS: -7.11676	SlogP: 5.42247	Reactive groups: 0

Topological Properties
Globularity: 0.051072	Sterimol/B1: 2.40323	Sterimol/B2: 3.94896	Sterimol/B3: 5.59663
Sterimol/B4: 9.44429	Sterimol/L: 19.5012

Surface and Volume Properties
Accessible surface: 706.717	Positive charged surface: 403.875	Negative charged surface: 282.629	Volume: 398.75
Hydrophobic surface: 651.593	Hydrophilic surface: 55.124

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: 0

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Ions/Tautomers related molecules: no related molecules available.