MMsINC Database Search


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MMsINC code: MMs00907436

Type: Neutral
Formula: C₂₇H₂₆N₄O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C27H26N4O2/c1-2-33-21-12-10-20(11-13-21)25-19-23(22-7-3-4-8-24(22)29-25)27(32)31-17-15-30(16-18-31)26-9-5-6-14-28-26/h3-14,19H,2,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.936 kcal/mol

Physical Properties
Molecular Weight: 438.531 g/mol	logS: -5.71004	SlogP: 4.6579	Reactive groups: 0

Topological Properties
Globularity: 0.0820087	Sterimol/B1: 2.43343	Sterimol/B2: 4.16969	Sterimol/B3: 4.53647
Sterimol/B4: 11.5658	Sterimol/L: 19.7172

Surface and Volume Properties
Accessible surface: 750.213	Positive charged surface: 491.217	Negative charged surface: 248.455	Volume: 429.875
Hydrophobic surface: 652.675	Hydrophilic surface: 97.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.