MMsINC Database Search


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MMsINC code: MMs03580309

Type: Neutral
Formula: C₂₇H₃₁N₂O₂+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCOc1cc(ccc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C27H30N2O2/c1-20-8-7-9-23(18-20)30-17-16-29-25-11-6-5-10-24(25)28-26(29)19-31-22-14-12-21(13-15-22)27(2,3)4/h5-15,18H,16-17,19H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.502 kcal/mol

Physical Properties
Molecular Weight: 415.557 g/mol	logS: -7.66252	SlogP: 6.25212	Reactive groups: 0

Topological Properties
Globularity: 0.0587624	Sterimol/B1: 2.19128	Sterimol/B2: 2.99996	Sterimol/B3: 5.10465
Sterimol/B4: 13.8341	Sterimol/L: 17.2858

Surface and Volume Properties
Accessible surface: 770.383	Positive charged surface: 492.02	Negative charged surface: 278.363	Volume: 432.25
Hydrophobic surface: 656.361	Hydrophilic surface: 114.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.