MMsINC Database Search


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MMsINC code: MMs00569637

Type: Neutral
Formula: C₂₇H₂₂N₂O

SMILES:

O(CCC)c1ccccc1-c1nc2c(c3c(cc2)cccc3)c(c1)-c1cccnc1

InChI:

InChI=1/C27H22N2O/c1-2-16-30-26-12-6-5-11-22(26)25-17-23(20-9-7-15-28-18-20)27-21-10-4-3-8-19(21)13-14-24(27)29-25/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)=183.84 kcal/mol

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

Topological Properties
Globularity: 0.0274455	Sterimol/B1: 3.44012	Sterimol/B2: 3.62414	Sterimol/B3: 3.71183
Sterimol/B4: 9.29545	Sterimol/L: 16.027

Surface and Volume Properties
Accessible surface: 661.48	Positive charged surface: 407.877	Negative charged surface: 229.77	Volume: 394
Hydrophobic surface: 603.046	Hydrophilic surface: 58.434

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.