MMsINC Database Search


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MMsINC code: MMs02887938

Type: Neutral
Formula: C₂₈H₂₃N₃O

SMILES:

O(CCCn1c2c(c3nc4c(nc13)cccc4)cccc2C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C28H23N3O/c1-19-9-6-13-22-26-28(30-24-15-5-4-14-23(24)29-26)31(27(19)22)17-8-18-32-25-16-7-11-20-10-2-3-12-21(20)25/h2-7,9-16H,8,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.199 kcal/mol

Physical Properties
Molecular Weight: 417.512 g/mol	logS: -8.47793	SlogP: 6.93482	Reactive groups: 0

Topological Properties
Globularity: 0.0963918	Sterimol/B1: 3.35912	Sterimol/B2: 3.9625	Sterimol/B3: 6.11036
Sterimol/B4: 10.3161	Sterimol/L: 18.4918

Surface and Volume Properties
Accessible surface: 720.964	Positive charged surface: 409.623	Negative charged surface: 294.891	Volume: 413
Hydrophobic surface: 679.619	Hydrophilic surface: 41.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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.