MMsINC Database Search


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MMsINC code: MMs03432709

Type: Neutral
Formula: C₂₇H₂₃N₃

SMILES:

n1ccn(c1)C(c1cn(cc1-c1ccccc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C27H23N3/c1-29-18-25(23-10-6-3-7-11-23)26(19-29)27(30-17-16-28-20-30)24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-20,27H,1H3/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.024 kcal/mol

Physical Properties
Molecular Weight: 389.502 g/mol	logS: -6.6089	SlogP: 6.648	Reactive groups: 0

Topological Properties
Globularity: 0.195766	Sterimol/B1: 2.19776	Sterimol/B2: 2.50239	Sterimol/B3: 9.17957
Sterimol/B4: 9.51362	Sterimol/L: 17.7669

Surface and Volume Properties
Accessible surface: 674.941	Positive charged surface: 400.149	Negative charged surface: 263.285	Volume: 402.125
Hydrophobic surface: 620.201	Hydrophilic surface: 54.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.