MMsINC Database Search


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MMsINC code: MMs01169019

Type: Ionized
Formula: C₂₇H₃₅N₂O₂+

SMILES:

O(C(=O)c1ccccc1C[NH+](Cc1n(ccc1)Cc1ccccc1C)CCC(C)C)C

InChI:

InChI=1/C27H34N2O2/c1-21(2)15-17-28(18-24-12-7-8-14-26(24)27(30)31-4)20-25-13-9-16-29(25)19-23-11-6-5-10-22(23)3/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)=63.0082 kcal/mol

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

Topological Properties
Globularity: 0.218868	Sterimol/B1: 2.39095	Sterimol/B2: 4.45847	Sterimol/B3: 5.71665
Sterimol/B4: 10.1562	Sterimol/L: 16.2389

Surface and Volume Properties
Accessible surface: 714.416	Positive charged surface: 489.547	Negative charged surface: 224.869	Volume: 458.5
Hydrophobic surface: 641.781	Hydrophilic surface: 72.635

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

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Parent related molecule:

MMs01169018
COMGENEX-ZINC04920678