MMsINC Database Search


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MMsINC code: MMs00990091

Type: Neutral
Formula: C₂₇H₂₅NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C27H25NO2/c1-2-3-4-7-20-10-17-26(28-19-20)22-11-13-23(14-12-22)27(29)30-25-16-15-21-8-5-6-9-24(21)18-25/h5-6,8-19H,2-4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.054 kcal/mol

Physical Properties
Molecular Weight: 395.502 g/mol	logS: -8.73521	SlogP: 6.85367	Reactive groups: 0

Topological Properties
Globularity: 0.0205517	Sterimol/B1: 2.60302	Sterimol/B2: 3.5131	Sterimol/B3: 4.43609
Sterimol/B4: 4.86253	Sterimol/L: 25.879

Surface and Volume Properties
Accessible surface: 741.711	Positive charged surface: 446.113	Negative charged surface: 279.093	Volume: 406.25
Hydrophobic surface: 675.014	Hydrophilic surface: 66.697

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: 1

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Ions/Tautomers related molecules: no related molecules available.