MMsINC Database Search


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MMsINC code: MMs00884583

Type: Neutral
Formula: C₂₇H₂₆N₂

SMILES:

[nH]1c2c(cccc2)c(C(C(C)c2ccccc2)c2c3c([nH]c2C)cccc3)c1C

InChI:

InChI=1/C27H26N2/c1-17(20-11-5-4-6-12-20)25(26-18(2)28-23-15-9-7-13-21(23)26)27-19(3)29-24-16-10-8-14-22(24)27/h4-17,25,28-29H,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.592 kcal/mol

Physical Properties
Molecular Weight: 378.519 g/mol	logS: -6.92699	SlogP: 7.20164	Reactive groups: 0

Topological Properties
Globularity: 0.268738	Sterimol/B1: 3.21917	Sterimol/B2: 5.0133	Sterimol/B3: 6.27002
Sterimol/B4: 6.46768	Sterimol/L: 14.826

Surface and Volume Properties
Accessible surface: 606.032	Positive charged surface: 364.824	Negative charged surface: 238.031	Volume: 383.75
Hydrophobic surface: 542.691	Hydrophilic surface: 63.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.