MMsINC Database Search


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MMsINC code: MMs03513779

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C27H26N2O2/c1-4-31-20-15-13-19(14-16-20)26-17-23(22-10-6-8-12-25(22)28-26)27(30)29-24-11-7-5-9-21(24)18(2)3/h5-18H,4H2,1-3H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.823 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.90709	SlogP: 6.6762	Reactive groups: 0

Topological Properties
Globularity: 0.0380803	Sterimol/B1: 2.89345	Sterimol/B2: 3.55499	Sterimol/B3: 4.37481
Sterimol/B4: 11.3298	Sterimol/L: 18.0437

Surface and Volume Properties
Accessible surface: 724.951	Positive charged surface: 431.021	Negative charged surface: 283.122	Volume: 414.25
Hydrophobic surface: 615.468	Hydrophilic surface: 109.483

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: 1

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Ions/Tautomers related molecules: no related molecules available.