MMsINC Database Search


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MMsINC code: MMs00703953

Type: Neutral
Formula: C₂₇H₂₂N₂O

SMILES:

O(CCC)c1ccc(cc1)-c1nc2c(c3c(cc2)cccc3)c(c1)-c1cccnc1

InChI:

InChI=1/C27H22N2O/c1-2-16-30-22-12-9-20(10-13-22)26-17-24(21-7-5-15-28-18-21)27-23-8-4-3-6-19(23)11-14-25(27)29-26/h3-15,17-18H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.91 kcal/mol

Physical Properties
Molecular Weight: 390.486 g/mol	logS: -7.99408	SlogP: 6.9058	Reactive groups: 0

Topological Properties
Globularity: 0.0174789	Sterimol/B1: 3.47139	Sterimol/B2: 3.68726	Sterimol/B3: 5.36703
Sterimol/B4: 6.89123	Sterimol/L: 20.6515

Surface and Volume Properties
Accessible surface: 673.467	Positive charged surface: 419.267	Negative charged surface: 234.926	Volume: 389.75
Hydrophobic surface: 607.846	Hydrophilic surface: 65.621

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.