MMsINC Database Search


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MMsINC code: MMs01175198

Type: Ionized
Formula: C₂₇H₃₅N₂O₂+

SMILES:

O(C(=O)c1ccccc1C[NH+](Cc1n(ccc1)Cc1ccc(cc1)C)CCC(C)C)C

InChI:

InChI=1/C27H34N2O2/c1-21(2)15-17-28(19-24-8-5-6-10-26(24)27(30)31-4)20-25-9-7-16-29(25)18-23-13-11-22(3)12-14-23/h5-14,16,21H,15,17-20H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1393 kcal/mol

Physical Properties
Molecular Weight: 419.589 g/mol	logS: -5.67296	SlogP: 5.06182	Reactive groups: 0

Topological Properties
Globularity: 0.196027	Sterimol/B1: 5.03527	Sterimol/B2: 5.2072	Sterimol/B3: 5.92297
Sterimol/B4: 6.51168	Sterimol/L: 17.513

Surface and Volume Properties
Accessible surface: 729.76	Positive charged surface: 501.791	Negative charged surface: 227.969	Volume: 456.25
Hydrophobic surface: 653.713	Hydrophilic surface: 76.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01175197
COMGENEX-ZINC05097481