MMsINC Database Search


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MMsINC code: MMs02915887

Type: Ionized
Formula: C₂₇H₃₁N₂O₂+

SMILES:

O(Cc1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C27H30N2O2/c1-21-8-13-26(18-22(21)2)31-20-24-9-11-25(12-10-24)27(30)29-16-14-28(15-17-29)19-23-6-4-3-5-7-23/h3-13,18H,14-17,19-20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.439 kcal/mol

Physical Properties
Molecular Weight: 415.557 g/mol	logS: -5.98138	SlogP: 3.95614	Reactive groups: 0

Topological Properties
Globularity: 0.0401089	Sterimol/B1: 3.65176	Sterimol/B2: 3.70493	Sterimol/B3: 5.09726
Sterimol/B4: 8.39461	Sterimol/L: 19.2658

Surface and Volume Properties
Accessible surface: 771.009	Positive charged surface: 509.058	Negative charged surface: 261.951	Volume: 439.125
Hydrophobic surface: 711.579	Hydrophilic surface: 59.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02915886
PUBCHEM-ZINC02747897