MMsINC Database Search


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MMsINC code: MMs01159877

Type: Neutral
Formula: C₂₇H₂₇N₃O₂

SMILES:

O=C1N(C(=Nc2c1cccc2)C(N(C(=O)c1ccc(cc1)CC)C)C)c1cc(ccc1)C

InChI:

InChI=1/C27H27N3O2/c1-5-20-13-15-21(16-14-20)26(31)29(4)19(3)25-28-24-12-7-6-11-23(24)27(32)30(25)22-10-8-9-18(2)17-22/h6-17,19H,5H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.042 kcal/mol

Physical Properties
Molecular Weight: 425.532 g/mol	logS: -7.53407	SlogP: 5.40849	Reactive groups: 0

Topological Properties
Globularity: 0.149497	Sterimol/B1: 4.22	Sterimol/B2: 5.16651	Sterimol/B3: 5.98538
Sterimol/B4: 8.11843	Sterimol/L: 16.8052

Surface and Volume Properties
Accessible surface: 705.535	Positive charged surface: 436.512	Negative charged surface: 269.024	Volume: 425.375
Hydrophobic surface: 621.05	Hydrophilic surface: 84.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.