MMsINC Database Search


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MMsINC code: MMs00999864

Type: Neutral
Formula: C₂₇H₂₇N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCC(CC1)Cc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C27H27N3/c1-20-11-13-23(14-12-20)26-28-25-10-6-5-9-24(25)27(29-26)30-17-15-22(16-18-30)19-21-7-3-2-4-8-21/h2-14,22H,15-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.962 kcal/mol

Physical Properties
Molecular Weight: 393.534 g/mol	logS: -8.3042	SlogP: 6.06429	Reactive groups: 0

Topological Properties
Globularity: 0.0738999	Sterimol/B1: 2.31586	Sterimol/B2: 4.27257	Sterimol/B3: 4.53575
Sterimol/B4: 11.9601	Sterimol/L: 17.0435

Surface and Volume Properties
Accessible surface: 700.09	Positive charged surface: 436.129	Negative charged surface: 255.349	Volume: 409.125
Hydrophobic surface: 667.078	Hydrophilic surface: 33.012

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